1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate

C24H28O12 — CID 59248463

IUPAC1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)c1cc(C(=O)OC)cc(C(=O)OCC(O)COC(=O)C(=C)C)c1
InChIInChI=1S/C24H28O12/c1-13(2)20(27)33-9-18(25)11-35-23(30)16-6-15(22(29)32-5)7-17(8-16)24(31)36-12-19(26)10-34-21(28)14(3)4/h6-8,18-19,25-26H,1,3,9-12H2,2,4-5H3
InChIKeyGDLNOXPXLALCNS-UHFFFAOYSA-N
MW508.48 g/mol
LogP0.75
Rot. Bonds13

About 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate

1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate (PubChem CID 59248463) has the molecular formula C24H28O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
PubChem CID59248463
Molecular FormulaC24H28O12
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)c1cc(C(=O)OC)cc(C(=O)OCC(O)COC(=O)C(=C)C)c1
InChIInChI=1S/C24H28O12/c1-13(2)20(27)33-9-18(25)11-35-23(30)16-6-15(22(29)32-5)7-17(8-16)24(31)36-12-19(26)10-34-21(28)14(3)4/h6-8,18-19,25-26H,1,3,9-12H2,2,4-5H3
InChIKeyGDLNOXPXLALCNS-UHFFFAOYSA-N
XLogP0.75
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 50.75
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'}

Analyze 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate 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

bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344
3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 174856896
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate?
The IUPAC name of 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate (CID 59248463) is 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate?
The canonical SMILES for 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate is C=C(C)C(=O)OCC(O)COC(=O)c1cc(C(=O)OC)cc(C(=O)OCC(O)COC(=O)C(=C)C)c1.
What is the InChIKey of 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate?
The InChIKey is GDLNOXPXLALCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O12/c1-13(2)20(27)33-9-18(25)11-35-23(30)16-6-15(22(29)32-5)7-17(8-16)24(31)36-12-19(26)10-34-21(28)14(3)4/h6-8,18-19,25-26H,1,3,9-12H2,2,4-5H3.
What are the key properties of 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate?
1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate has a molecular weight of 508.48 g/mol, XLogP of 0.75, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 59248463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).