bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate

C26H30O12 — CID 134575101

IUPACbis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)c1cc(C(=O)OCC(O)COC(=O)C(=C)C)c(C(C)=O)cc1C(C)=O
InChIInChI=1S/C26H30O12/c1-13(2)23(31)35-9-17(29)11-37-25(33)21-8-22(20(16(6)28)7-19(21)15(5)27)26(34)38-12-18(30)10-36-24(32)14(3)4/h7-8,17-18,29-30H,1,3,9-12H2,2,4-6H3
InChIKeyCYKCTESEUNOGAS-UHFFFAOYSA-N
MW534.51 g/mol
LogP1.37
Rot. Bonds14

About bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate

bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate (PubChem CID 134575101) has the molecular formula C26H30O12 and a molecular weight of 534.51 g/mol. Its IUPAC name is bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
PubChem CID134575101
Molecular FormulaC26H30O12
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Namebis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)c1cc(C(=O)OCC(O)COC(=O)C(=C)C)c(C(C)=O)cc1C(C)=O
InChIInChI=1S/C26H30O12/c1-13(2)23(31)35-9-17(29)11-37-25(33)21-8-22(20(16(6)28)7-19(21)15(5)27)26(34)38-12-18(30)10-36-24(32)14(3)4/h7-8,17-18,29-30H,1,3,9-12H2,2,4-6H3
InChIKeyCYKCTESEUNOGAS-UHFFFAOYSA-N
XLogP1.37
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
CID 59248463
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472
2-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 1-O-(2-hydroxy-6-methyl-5-methylidenehept-6-enyl) 4-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
CID 123989653
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
[2-hydroxy-3-[3-(trifluoromethoxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 177277226
1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 87264086

Frequently Asked Questions

What is the IUPAC name of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate?
The IUPAC name of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate (CID 134575101) is bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate?
The canonical SMILES for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate is C=C(C)C(=O)OCC(O)COC(=O)c1cc(C(=O)OCC(O)COC(=O)C(=C)C)c(C(C)=O)cc1C(C)=O.
What is the InChIKey of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate?
The InChIKey is CYKCTESEUNOGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O12/c1-13(2)23(31)35-9-17(29)11-37-25(33)21-8-22(20(16(6)28)7-19(21)15(5)27)26(34)38-12-18(30)10-36-24(32)14(3)4/h7-8,17-18,29-30H,1,3,9-12H2,2,4-6H3.
What are the key properties of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate?
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate has a molecular weight of 534.51 g/mol, XLogP of 1.37, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 134575101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).