bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate

C149H218O80 — CID 159589080

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate
SMILESC=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC(COCC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC.C=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC(C)C(=O)OCC(C)C.C=C(C(=O)OCC)C(=O)OCC(CO)(CO)CO.CC(C)COC(=O)C(C)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C52H64O28.C30H38O16.C14H22O6.C11H18O7.3C8H12O4.C8H16O3.2C5H12O4/c1-14-69-39(55)30(7)37(53)20-67-22-51(24-75-45(61)32(9)41(57)71-16-3,25-76-46(62)33(10)42(58)72-17-4)28-79-49(65)36(13)50(66)80-29-52(26-77-47(63)34(11)43(59)73-18-5,27-78-48(64)35(12)44(60)74-19-6)23-68-21-38(54)31(8)40(56)70-15-2;1-9-40-23(32)18(5)22(31)13-39-14-30(15-44-27(36)19(6)24(33)41-10-2,16-45-28(37)20(7)25(34)42-11-3)17-46-29(38)21(8)26(35)43-12-4;1-6-18-13(16)11(5)14(17)20-8-10(4)12(15)19-7-9(2)3;1-3-17-9(15)8(2)10(16)18-7-11(4-12,5-13)6-14;3*1-4-11-7(9)6(3)8(10)12-5-2;1-6(2)5-11-8(10)7(3)4-9;2*6-1-5(2-7,3-8)4-9/h7-29H2,1-6H3;5-17H2,1-4H3;9-10H,5-8H2,1-4H3;12-14H,2-7H2,1H3;3*3-5H2,1-2H3;6-7,9H,4-5H2,1-3H3;2*6-9H,1-4H2
InChIKeyMJZSECFGMCDMAE-UHFFFAOYSA-N
MW3289.30 g/mol
LogP0.13
Rot. Bonds102

About bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate (PubChem CID 159589080) has the molecular formula C149H218O80 and a molecular weight of 3289.30 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate
PubChem CID159589080
Molecular FormulaC149H218O80
Molecular Weight3289.30 g/mol
Exact Mass3287.30
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate
SMILESC=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC(COCC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC.C=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC(C)C(=O)OCC(C)C.C=C(C(=O)OCC)C(=O)OCC(CO)(CO)CO.CC(C)COC(=O)C(C)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C52H64O28.C30H38O16.C14H22O6.C11H18O7.3C8H12O4.C8H16O3.2C5H12O4/c1-14-69-39(55)30(7)37(53)20-67-22-51(24-75-45(61)32(9)41(57)71-16-3,25-76-46(62)33(10)42(58)72-17-4)28-79-49(65)36(13)50(66)80-29-52(26-77-47(63)34(11)43(59)73-18-5,27-78-48(64)35(12)44(60)74-19-6)23-68-21-38(54)31(8)40(56)70-15-2;1-9-40-23(32)18(5)22(31)13-39-14-30(15-44-27(36)19(6)24(33)41-10-2,16-45-28(37)20(7)25(34)42-11-3)17-46-29(38)21(8)26(35)43-12-4;1-6-18-13(16)11(5)14(17)20-8-10(4)12(15)19-7-9(2)3;1-3-17-9(15)8(2)10(16)18-7-11(4-12,5-13)6-14;3*1-4-11-7(9)6(3)8(10)12-5-2;1-6(2)5-11-8(10)7(3)4-9;2*6-1-5(2-7,3-8)4-9/h7-29H2,1-6H3;5-17H2,1-4H3;9-10H,5-8H2,1-4H3;12-14H,2-7H2,1H3;3*3-5H2,1-2H3;6-7,9H,4-5H2,1-3H3;2*6-9H,1-4H2
InChIKeyMJZSECFGMCDMAE-UHFFFAOYSA-N
XLogP0.13
TPSA1136.96 Ų
H-Bond Donors12
H-Bond Acceptors80
Rotatable Bonds102
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003289.30
LogP ≤ 50.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1080

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate (CID 159589080) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate is C=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC(COCC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC.C=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC.C=C(C(=O)OCC)C(=O)OCC(C)C(=O)OCC(C)C.C=C(C(=O)OCC)C(=O)OCC(CO)(CO)CO.CC(C)COC(=O)C(C)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate?
The InChIKey is MJZSECFGMCDMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O28.C30H38O16.C14H22O6.C11H18O7.3C8H12O4.C8H16O3.2C5H12O4/c1-14-69-39(55)30(7)37(53)20-67-22-51(24-75-45(61)32(9)41(57)71-16-3,25-76-46(62)33(10)42(58)72-17-4)28-79-49(65)36(13)50(66)80-29-52(26-77-47(63)34(11)43(59)73-18-5,27-78-48(64)35(12)44(60)74-19-6)23-68-21-38(54)31(8)40(56)70-15-2;1-9-40-23(32)18(5)22(31)13-39-14-30(15-44-27(36)19(6)24(33)41-10-2,16-45-28(37)20(7)25(34)42-11-3)17-46-29(38)21(8)26(35)43-12-4;1-6-18-13(16)11(5)14(17)20-8-10(4)12(15)19-7-9(2)3;1-3-17-9(15)8(2)10(16)18-7-11(4-12,5-13)6-14;3*1-4-11-7(9)6(3)8(10)12-5-2;1-6(2)5-11-8(10)7(3)4-9;2*6-1-5(2-7,3-8)4-9/h7-29H2,1-6H3;5-17H2,1-4H3;9-10H,5-8H2,1-4H3;12-14H,2-7H2,1H3;3*3-5H2,1-2H3;6-7,9H,4-5H2,1-3H3;2*6-9H,1-4H2.
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate has a molecular weight of 3289.30 g/mol, XLogP of 0.13, 102 rotatable bonds, 12 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 159589080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).