2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid

C130H171F39O87-8 — CID 161413895

IUPAC2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid
SMILESC=C(C(=O)[O-])C(=O)O.CC(=O)OC(C)(C(=O)O)C(F)(F)F.CC(C(=O)O)C(C)(O)C(F)(F)F.CC(C(=O)[O-])C(=O)O.CC(C)(C(=O)O)C(C)(O)C(F)(F)F.CC(C)(C)C(=O)OC(C)(C(=O)O)C(F)(F)F.CC(C)(C)OC(=O)COC(C)(C(=O)O)C(F)(F)F.CC(C)C(C(=O)O)C(C)(O)C(F)(F)F.CC(C)CC(C(=O)O)C(C)(O)C(F)(F)F.CC(O)(C(=O)O)C(F)(F)F.CC(O)(CC(=O)O)C(F)(F)F.CCC(C(=O)O)C(C)(O)C(F)(F)F.CCOC(=O)/C=C\C(=O)O.COC(=O)COC(C)(C(=O)O)C(F)(F)F.COC(C)(C(=O)O)C(F)(F)F.COCOC(=O)/C=C\C(=O)O.COCOC(C)(C(=O)O)C(F)(F)F.O=C([O-])/C=C/C(=O)O.O=C([O-])/C=C\C(=O)O.O=C([O-])C#CC(=O)O.O=C([O-])C(=O)O.O=C([O-])CC(=O)O.O=C([O-])CCC(=O)O
InChIInChI=1S/C10H15F3O5.C9H13F3O4.C9H15F3O3.C8H13F3O3.C7H9F3O5.2C7H11F3O3.C6H9F3O4.C6H7F3O4.C6H9F3O3.C6H8O5.C6H8O4.2C5H7F3O3.C4H5F3O3.C4H6O4.C4H4O4.C4H6O4.2C4H4O4.C4H2O4.C3H4O4.C2H2O4/c1-8(2,3)18-6(14)5-17-9(4,7(15)16)10(11,12)13;1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;1-5(2)4-6(7(13)14)8(3,15)9(10,11)12;1-4(2)5(6(12)13)7(3,14)8(9,10)11;1-6(5(12)13,7(8,9)10)15-3-4(11)14-2;1-5(2,4(11)12)6(3,13)7(8,9)10;1-3-4(5(11)12)6(2,13)7(8,9)10;1-5(4(10)11,6(7,8)9)13-3-12-2;1-3(10)13-5(2,4(11)12)6(7,8)9;1-3(4(10)11)5(2,12)6(7,8)9;1-10-4-11-6(9)3-2-5(7)8;1-2-10-6(9)4-3-5(7)8;1-4(11-2,3(9)10)5(6,7)8;1-4(11,2-3(9)10)5(6,7)8;1-3(10,2(8)9)4(5,6)7;2*1-2(3(5)6)4(7)8;4*5-3(6)1-2-4(7)8;4-2(5)1-3(6)7;3-1(4)2(5)6/h5H2,1-4H3,(H,15,16);1-4H3,(H,13,14);5-6,15H,4H2,1-3H3,(H,13,14);4-5,14H,1-3H3,(H,12,13);3H2,1-2H3,(H,12,13);13H,1-3H3,(H,11,12);4,13H,3H2,1-2H3,(H,11,12);3H2,1-2H3,(H,10,11);1-2H3,(H,11,12);3,12H,1-2H3,(H,10,11);2-3H,4H2,1H3,(H,7,8);3-4H,2H2,1H3,(H,7,8);1-2H3,(H,9,10);11H,2H2,1H3,(H,9,10);10H,1H3,(H,8,9);2H,1H3,(H,5,6)(H,7,8);1H2,(H,5,6)(H,7,8);1-2H2,(H,5,6)(H,7,8);2*1-2H,(H,5,6)(H,7,8);(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7);(H,3,4)(H,5,6)/p-8/b;;;;;;;;;;3-2-;4-3-;;;;;;;2-1+;2-1-;;;
InChIKeyJCBPDNWVFVICLK-UUFVYPHSSA-F
MW3866.63 g/mol
LogP2.03
Rot. Bonds55

About 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid

2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid (PubChem CID 161413895) has the molecular formula C130H171F39O87-8 and a molecular weight of 3866.63 g/mol. Its IUPAC name is 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid
PubChem CID161413895
Molecular FormulaC130H171F39O87-8
Molecular Weight3866.63 g/mol
Exact Mass3864.84
IUPAC Name2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid
SMILESC=C(C(=O)[O-])C(=O)O.CC(=O)OC(C)(C(=O)O)C(F)(F)F.CC(C(=O)O)C(C)(O)C(F)(F)F.CC(C(=O)[O-])C(=O)O.CC(C)(C(=O)O)C(C)(O)C(F)(F)F.CC(C)(C)C(=O)OC(C)(C(=O)O)C(F)(F)F.CC(C)(C)OC(=O)COC(C)(C(=O)O)C(F)(F)F.CC(C)C(C(=O)O)C(C)(O)C(F)(F)F.CC(C)CC(C(=O)O)C(C)(O)C(F)(F)F.CC(O)(C(=O)O)C(F)(F)F.CC(O)(CC(=O)O)C(F)(F)F.CCC(C(=O)O)C(C)(O)C(F)(F)F.CCOC(=O)/C=C\C(=O)O.COC(=O)COC(C)(C(=O)O)C(F)(F)F.COC(C)(C(=O)O)C(F)(F)F.COCOC(=O)/C=C\C(=O)O.COCOC(C)(C(=O)O)C(F)(F)F.O=C([O-])/C=C/C(=O)O.O=C([O-])/C=C\C(=O)O.O=C([O-])C#CC(=O)O.O=C([O-])C(=O)O.O=C([O-])CC(=O)O.O=C([O-])CCC(=O)O
InChIInChI=1S/C10H15F3O5.C9H13F3O4.C9H15F3O3.C8H13F3O3.C7H9F3O5.2C7H11F3O3.C6H9F3O4.C6H7F3O4.C6H9F3O3.C6H8O5.C6H8O4.2C5H7F3O3.C4H5F3O3.C4H6O4.C4H4O4.C4H6O4.2C4H4O4.C4H2O4.C3H4O4.C2H2O4/c1-8(2,3)18-6(14)5-17-9(4,7(15)16)10(11,12)13;1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;1-5(2)4-6(7(13)14)8(3,15)9(10,11)12;1-4(2)5(6(12)13)7(3,14)8(9,10)11;1-6(5(12)13,7(8,9)10)15-3-4(11)14-2;1-5(2,4(11)12)6(3,13)7(8,9)10;1-3-4(5(11)12)6(2,13)7(8,9)10;1-5(4(10)11,6(7,8)9)13-3-12-2;1-3(10)13-5(2,4(11)12)6(7,8)9;1-3(4(10)11)5(2,12)6(7,8)9;1-10-4-11-6(9)3-2-5(7)8;1-2-10-6(9)4-3-5(7)8;1-4(11-2,3(9)10)5(6,7)8;1-4(11,2-3(9)10)5(6,7)8;1-3(10,2(8)9)4(5,6)7;2*1-2(3(5)6)4(7)8;4*5-3(6)1-2-4(7)8;4-2(5)1-3(6)7;3-1(4)2(5)6/h5H2,1-4H3,(H,15,16);1-4H3,(H,13,14);5-6,15H,4H2,1-3H3,(H,13,14);4-5,14H,1-3H3,(H,12,13);3H2,1-2H3,(H,12,13);13H,1-3H3,(H,11,12);4,13H,3H2,1-2H3,(H,11,12);3H2,1-2H3,(H,10,11);1-2H3,(H,11,12);3,12H,1-2H3,(H,10,11);2-3H,4H2,1H3,(H,7,8);3-4H,2H2,1H3,(H,7,8);1-2H3,(H,9,10);11H,2H2,1H3,(H,9,10);10H,1H3,(H,8,9);2H,1H3,(H,5,6)(H,7,8);1H2,(H,5,6)(H,7,8);1-2H2,(H,5,6)(H,7,8);2*1-2H,(H,5,6)(H,7,8);(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7);(H,3,4)(H,5,6)/p-8/b;;;;;;;;;;3-2-;4-3-;;;;;;;2-1+;2-1-;;;
InChIKeyJCBPDNWVFVICLK-UUFVYPHSSA-F
XLogP2.03
TPSA1533.73 Ų
H-Bond Donors30
H-Bond Acceptors64
Rotatable Bonds55
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003866.63
LogP ≤ 52.03
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1064

Analyze 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid?
The IUPAC name of 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid (CID 161413895) is 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid.
What is the SMILES notation for 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid?
The canonical SMILES for 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid is C=C(C(=O)[O-])C(=O)O.CC(=O)OC(C)(C(=O)O)C(F)(F)F.CC(C(=O)O)C(C)(O)C(F)(F)F.CC(C(=O)[O-])C(=O)O.CC(C)(C(=O)O)C(C)(O)C(F)(F)F.CC(C)(C)C(=O)OC(C)(C(=O)O)C(F)(F)F.CC(C)(C)OC(=O)COC(C)(C(=O)O)C(F)(F)F.CC(C)C(C(=O)O)C(C)(O)C(F)(F)F.CC(C)CC(C(=O)O)C(C)(O)C(F)(F)F.CC(O)(C(=O)O)C(F)(F)F.CC(O)(CC(=O)O)C(F)(F)F.CCC(C(=O)O)C(C)(O)C(F)(F)F.CCOC(=O)/C=C\C(=O)O.COC(=O)COC(C)(C(=O)O)C(F)(F)F.COC(C)(C(=O)O)C(F)(F)F.COCOC(=O)/C=C\C(=O)O.COCOC(C)(C(=O)O)C(F)(F)F.O=C([O-])/C=C/C(=O)O.O=C([O-])/C=C\C(=O)O.O=C([O-])C#CC(=O)O.O=C([O-])C(=O)O.O=C([O-])CC(=O)O.O=C([O-])CCC(=O)O.
What is the InChIKey of 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid?
The InChIKey is JCBPDNWVFVICLK-UUFVYPHSSA-F. The full InChI is InChI=1S/C10H15F3O5.C9H13F3O4.C9H15F3O3.C8H13F3O3.C7H9F3O5.2C7H11F3O3.C6H9F3O4.C6H7F3O4.C6H9F3O3.C6H8O5.C6H8O4.2C5H7F3O3.C4H5F3O3.C4H6O4.C4H4O4.C4H6O4.2C4H4O4.C4H2O4.C3H4O4.C2H2O4/c1-8(2,3)18-6(14)5-17-9(4,7(15)16)10(11,12)13;1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;1-5(2)4-6(7(13)14)8(3,15)9(10,11)12;1-4(2)5(6(12)13)7(3,14)8(9,10)11;1-6(5(12)13,7(8,9)10)15-3-4(11)14-2;1-5(2,4(11)12)6(3,13)7(8,9)10;1-3-4(5(11)12)6(2,13)7(8,9)10;1-5(4(10)11,6(7,8)9)13-3-12-2;1-3(10)13-5(2,4(11)12)6(7,8)9;1-3(4(10)11)5(2,12)6(7,8)9;1-10-4-11-6(9)3-2-5(7)8;1-2-10-6(9)4-3-5(7)8;1-4(11-2,3(9)10)5(6,7)8;1-4(11,2-3(9)10)5(6,7)8;1-3(10,2(8)9)4(5,6)7;2*1-2(3(5)6)4(7)8;4*5-3(6)1-2-4(7)8;4-2(5)1-3(6)7;3-1(4)2(5)6/h5H2,1-4H3,(H,15,16);1-4H3,(H,13,14);5-6,15H,4H2,1-3H3,(H,13,14);4-5,14H,1-3H3,(H,12,13);3H2,1-2H3,(H,12,13);13H,1-3H3,(H,11,12);4,13H,3H2,1-2H3,(H,11,12);3H2,1-2H3,(H,10,11);1-2H3,(H,11,12);3,12H,1-2H3,(H,10,11);2-3H,4H2,1H3,(H,7,8);3-4H,2H2,1H3,(H,7,8);1-2H3,(H,9,10);11H,2H2,1H3,(H,9,10);10H,1H3,(H,8,9);2H,1H3,(H,5,6)(H,7,8);1H2,(H,5,6)(H,7,8);1-2H2,(H,5,6)(H,7,8);2*1-2H,(H,5,6)(H,7,8);(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7);(H,3,4)(H,5,6)/p-8/b;;;;;;;;;;3-2-;4-3-;;;;;;;2-1+;2-1-;;;.
What are the key properties of 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid?
2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid has a molecular weight of 3866.63 g/mol, XLogP of 2.03, 55 rotatable bonds, 30 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoic acid;2-carboxyprop-2-enoate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3-hydroxy-2-methyl-3-oxopropanoate;2-hydroxy-2-oxoacetate;4-hydroxy-4-oxobutanoate;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-4-hydroxy-4-oxobut-2-enoate;4-hydroxy-4-oxobut-2-ynoate;3-hydroxy-3-oxopropanoate;(Z)-4-(methoxymethoxy)-4-oxobut-2-enoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methoxy-2-methylpropanoic acid;3,3,3-trifluoro-2-(2-methoxy-2-oxoethoxy)-2-methylpropanoic acid;3,3,3-trifluoro-2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propanoic acid is sourced from PubChem (CID 161413895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).