acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol

C184H288F30N2O38S3 — CID 158229769

IUPACacetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol
SMILESCC(=O)O.CCC(C)(C)C(=O)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C.CCC(C)(C)C(=O)NS(C)(=O)=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CO.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F12O4.C17H26O4.C16H27NO4S.C14H16F6O.C14H20O2.C11H14F6O.C11H16O3S.2C11H16.C9H14F6O.C8H12O2.C7H15NO3S.C7H12O2.3C7H14O2.C6H12O2.C2H4O2.CH4O/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-6-14(2,3)13(19)17-22(20,21)10-16-8-7-11(9-12(16)18)15(16,4)5;1-4-11(2,3)9-5-7-10(8-6-9)12(21,13(15,16)17)14(18,19)20;1-6-14(4,5)11-7-9(2)12(13(15)16)10(3)8-11;12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-4-11(2,3)9-5-7-10(8-6-9)15(12,13)14;2*1-4-11(2,3)10-8-6-5-7-9-10;1-4-6(2,3)5-7(16,8(10,11)12)9(13,14)15;9-8(10)7-4-5-1-2-6(7)3-5;1-5-7(2,3)6(9)8-12(4,10)11;8-7(9)6-4-2-1-3-5-6;3*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;1-2(3)4;1-2/h8-10,32-33H,4-7H2,1-3H3;11-12H,4-10H2,1-3H3,(H,18,19);11H,6-10H2,1-5H3,(H,17,19);5-8,21H,4H2,1-3H3;7-8H,6H2,1-5H3,(H,15,16);6-8,18H,1-5H2;5-8H,4H2,1-3H3,(H,12,13,14);2*5-9H,4H2,1-3H3;16H,4-5H2,1-3H3;5-7H,1-4H2,(H,9,10);5H2,1-4H3,(H,8,9);6H,1-5H2,(H,8,9);3*5H2,1-4H3;4H2,1-3H3,(H,7,8);1H3,(H,3,4);2H,1H3
InChIKeyIPWRXYMHRUEBPD-UHFFFAOYSA-N
MW3802.44 g/mol
LogP45.85
Rot. Bonds45

About acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol

acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol (PubChem CID 158229769) has the molecular formula C184H288F30N2O38S3 and a molecular weight of 3802.44 g/mol. Its IUPAC name is acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol.

Molecular Properties

Compound Nameacetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol
PubChem CID158229769
Molecular FormulaC184H288F30N2O38S3
Molecular Weight3802.44 g/mol
Exact Mass3799.93
IUPAC Nameacetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol
SMILESCC(=O)O.CCC(C)(C)C(=O)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C.CCC(C)(C)C(=O)NS(C)(=O)=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CO.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F12O4.C17H26O4.C16H27NO4S.C14H16F6O.C14H20O2.C11H14F6O.C11H16O3S.2C11H16.C9H14F6O.C8H12O2.C7H15NO3S.C7H12O2.3C7H14O2.C6H12O2.C2H4O2.CH4O/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-6-14(2,3)13(19)17-22(20,21)10-16-8-7-11(9-12(16)18)15(16,4)5;1-4-11(2,3)9-5-7-10(8-6-9)12(21,13(15,16)17)14(18,19)20;1-6-14(4,5)11-7-9(2)12(13(15)16)10(3)8-11;12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-4-11(2,3)9-5-7-10(8-6-9)15(12,13)14;2*1-4-11(2,3)10-8-6-5-7-9-10;1-4-6(2,3)5-7(16,8(10,11)12)9(13,14)15;9-8(10)7-4-5-1-2-6(7)3-5;1-5-7(2,3)6(9)8-12(4,10)11;8-7(9)6-4-2-1-3-5-6;3*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;1-2(3)4;1-2/h8-10,32-33H,4-7H2,1-3H3;11-12H,4-10H2,1-3H3,(H,18,19);11H,6-10H2,1-5H3,(H,17,19);5-8,21H,4H2,1-3H3;7-8H,6H2,1-5H3,(H,15,16);6-8,18H,1-5H2;5-8H,4H2,1-3H3,(H,12,13,14);2*5-9H,4H2,1-3H3;16H,4-5H2,1-3H3;5-7H,1-4H2,(H,9,10);5H2,1-4H3,(H,8,9);6H,1-5H2,(H,8,9);3*5H2,1-4H3;4H2,1-3H3,(H,7,8);1H3,(H,3,4);2H,1H3
InChIKeyIPWRXYMHRUEBPD-UHFFFAOYSA-N
XLogP45.85
TPSA674.60 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds45
Heavy Atoms257
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003802.44
LogP ≤ 545.85
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Analyze acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol?
The IUPAC name of acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol (CID 158229769) is acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol.
What is the SMILES notation for acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol?
The canonical SMILES for acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol is CC(=O)O.CCC(C)(C)C(=O)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C.CCC(C)(C)C(=O)NS(C)(=O)=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CO.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol?
The InChIKey is IPWRXYMHRUEBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4.C17H26O4.C16H27NO4S.C14H16F6O.C14H20O2.C11H14F6O.C11H16O3S.2C11H16.C9H14F6O.C8H12O2.C7H15NO3S.C7H12O2.3C7H14O2.C6H12O2.C2H4O2.CH4O/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-6-14(2,3)13(19)17-22(20,21)10-16-8-7-11(9-12(16)18)15(16,4)5;1-4-11(2,3)9-5-7-10(8-6-9)12(21,13(15,16)17)14(18,19)20;1-6-14(4,5)11-7-9(2)12(13(15)16)10(3)8-11;12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-4-11(2,3)9-5-7-10(8-6-9)15(12,13)14;2*1-4-11(2,3)10-8-6-5-7-9-10;1-4-6(2,3)5-7(16,8(10,11)12)9(13,14)15;9-8(10)7-4-5-1-2-6(7)3-5;1-5-7(2,3)6(9)8-12(4,10)11;8-7(9)6-4-2-1-3-5-6;3*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;1-2(3)4;1-2/h8-10,32-33H,4-7H2,1-3H3;11-12H,4-10H2,1-3H3,(H,18,19);11H,6-10H2,1-5H3,(H,17,19);5-8,21H,4H2,1-3H3;7-8H,6H2,1-5H3,(H,15,16);6-8,18H,1-5H2;5-8H,4H2,1-3H3,(H,12,13,14);2*5-9H,4H2,1-3H3;16H,4-5H2,1-3H3;5-7H,1-4H2,(H,9,10);5H2,1-4H3,(H,8,9);6H,1-5H2,(H,8,9);3*5H2,1-4H3;4H2,1-3H3,(H,7,8);1H3,(H,3,4);2H,1H3.
What are the key properties of acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol?
acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol has a molecular weight of 3802.44 g/mol, XLogP of 45.85, 45 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bicyclo[2.2.1]heptane-2-carboxylic acid;2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;cyclohexanecarboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;2,6-dimethyl-4-(2-methylbutan-2-yl)benzoic acid;2,2-dimethyl-N-methylsulfonylbutanamide;N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2,2-dimethylbutanamide;1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yl)phenyl]propan-2-ol;methanol;bis(2-methylbutan-2-ylbenzene);4-(2-methylbutan-2-yl)benzenesulfonic acid;tris(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)hexan-2-ol is sourced from PubChem (CID 158229769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).