4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate

C84H127NO37 — CID 158015433

IUPAC4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OC1CCC(OC(=O)C(C)(C)CC)C(O)C1.C=C(C)C(=O)OCC(COC)OC.C=C(C)C(=O)OCC(O)COC(=O)C(CC)(COC)COC(=O)c1cc(C(C)=O)c(C(=O)O)cc1C(=O)O.C=C(C)C(=O)OCC(O)COC(=O)CCC(=O)N(C)CCC.C=C(C)C(=O)OCC(O)COC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C25H30O13.C19H30O9.C16H26O5.C15H25NO6.C9H16O4/c1-6-25(11-35-5,24(34)37-10-15(27)9-36-22(32)13(2)3)12-38-23(33)19-7-16(14(4)26)17(20(28)29)8-18(19)21(30)31;1-6-19(4,5)18(24)26-10-9-25-15(21)7-8-16(22)27-11-14(20)12-28-17(23)13(2)3;1-6-16(4,5)15(19)21-13-8-7-11(9-12(13)17)20-14(18)10(2)3;1-5-8-16(4)13(18)6-7-14(19)21-9-12(17)10-22-15(20)11(2)3;1-7(2)9(10)13-6-8(12-4)5-11-3/h7-8,15,27H,2,6,9-12H2,1,3-5H3,(H,28,29)(H,30,31);14,20H,2,6-12H2,1,3-5H3;11-13,17H,2,6-9H2,1,3-5H3;12,17H,2,5-10H2,1,3-4H3;8H,1,5-6H2,2-4H3
InChIKeyFFKDALRMZFMURL-UHFFFAOYSA-N
MW1742.91 g/mol
LogP6.61
Rot. Bonds49

About 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate

4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate (PubChem CID 158015433) has the molecular formula C84H127NO37 and a molecular weight of 1742.91 g/mol. Its IUPAC name is 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate
PubChem CID158015433
Molecular FormulaC84H127NO37
Molecular Weight1742.91 g/mol
Exact Mass1741.81
IUPAC Name4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OC1CCC(OC(=O)C(C)(C)CC)C(O)C1.C=C(C)C(=O)OCC(COC)OC.C=C(C)C(=O)OCC(O)COC(=O)C(CC)(COC)COC(=O)c1cc(C(C)=O)c(C(=O)O)cc1C(=O)O.C=C(C)C(=O)OCC(O)COC(=O)CCC(=O)N(C)CCC.C=C(C)C(=O)OCC(O)COC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C25H30O13.C19H30O9.C16H26O5.C15H25NO6.C9H16O4/c1-6-25(11-35-5,24(34)37-10-15(27)9-36-22(32)13(2)3)12-38-23(33)19-7-16(14(4)26)17(20(28)29)8-18(19)21(30)31;1-6-19(4,5)18(24)26-10-9-25-15(21)7-8-16(22)27-11-14(20)12-28-17(23)13(2)3;1-6-16(4,5)15(19)21-13-8-7-11(9-12(13)17)20-14(18)10(2)3;1-5-8-16(4)13(18)6-7-14(19)21-9-12(17)10-22-15(20)11(2)3;1-7(2)9(10)13-6-8(12-4)5-11-3/h7-8,15,27H,2,6,9-12H2,1,3-5H3,(H,28,29)(H,30,31);14,20H,2,6-12H2,1,3-5H3;11-13,17H,2,6-9H2,1,3-5H3;12,17H,2,5-10H2,1,3-4H3;8H,1,5-6H2,2-4H3
InChIKeyFFKDALRMZFMURL-UHFFFAOYSA-N
XLogP6.61
TPSA536.19 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds49
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.91
LogP ≤ 56.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate?
The IUPAC name of 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate (CID 158015433) is 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate?
The canonical SMILES for 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate is C=C(C)C(=O)OC1CCC(OC(=O)C(C)(C)CC)C(O)C1.C=C(C)C(=O)OCC(COC)OC.C=C(C)C(=O)OCC(O)COC(=O)C(CC)(COC)COC(=O)c1cc(C(C)=O)c(C(=O)O)cc1C(=O)O.C=C(C)C(=O)OCC(O)COC(=O)CCC(=O)N(C)CCC.C=C(C)C(=O)OCC(O)COC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate?
The InChIKey is FFKDALRMZFMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O13.C19H30O9.C16H26O5.C15H25NO6.C9H16O4/c1-6-25(11-35-5,24(34)37-10-15(27)9-36-22(32)13(2)3)12-38-23(33)19-7-16(14(4)26)17(20(28)29)8-18(19)21(30)31;1-6-19(4,5)18(24)26-10-9-25-15(21)7-8-16(22)27-11-14(20)12-28-17(23)13(2)3;1-6-16(4,5)15(19)21-13-8-7-11(9-12(13)17)20-14(18)10(2)3;1-5-8-16(4)13(18)6-7-14(19)21-9-12(17)10-22-15(20)11(2)3;1-7(2)9(10)13-6-8(12-4)5-11-3/h7-8,15,27H,2,6,9-12H2,1,3-5H3,(H,28,29)(H,30,31);14,20H,2,6-12H2,1,3-5H3;11-13,17H,2,6-9H2,1,3-5H3;12,17H,2,5-10H2,1,3-4H3;8H,1,5-6H2,2-4H3.
What are the key properties of 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate?
4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate has a molecular weight of 1742.91 g/mol, XLogP of 6.61, 49 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-(methoxymethyl)butoxy]carbonylbenzene-1,3-dicarboxylic acid;2,3-dimethoxypropyl 2-methylprop-2-enoate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate;[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[methyl(propyl)amino]-4-oxobutanoate is sourced from PubChem (CID 158015433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).