dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate

C31H42O7 — CID 56648751

IUPACdimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCc1cc(C(=O)c2ccccc2O)c(C(=O)OC)c(C(=O)OC)c1O
InChIInChI=1S/C31H42O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-24(29(34)23-19-16-17-20-25(23)32)26(30(35)37-2)27(28(22)33)31(36)38-3/h16-17,19-21,32-33H,4-15,18H2,1-3H3
InChIKeyVFCAIKQIKAEKQX-UHFFFAOYSA-N
MW526.67 g/mol
LogP7.15
Rot. Bonds17

About dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate

dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate (PubChem CID 56648751) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
PubChem CID56648751
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Namedimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCc1cc(C(=O)c2ccccc2O)c(C(=O)OC)c(C(=O)OC)c1O
InChIInChI=1S/C31H42O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-24(29(34)23-19-16-17-20-25(23)32)26(30(35)37-2)27(28(22)33)31(36)38-3/h16-17,19-21,32-33H,4-15,18H2,1-3H3
InChIKeyVFCAIKQIKAEKQX-UHFFFAOYSA-N
XLogP7.15
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate 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

(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965
methyl 2-butyl-3-hydroxy-9H-carbazole-4-carboxylate
CID 132510693
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate
CID 175217483
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate (CID 56648751) is dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate is CCCCCCCCCCCCCCc1cc(C(=O)c2ccccc2O)c(C(=O)OC)c(C(=O)OC)c1O.
What is the InChIKey of dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate?
The InChIKey is VFCAIKQIKAEKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-24(29(34)23-19-16-17-20-25(23)32)26(30(35)37-2)27(28(22)33)31(36)38-3/h16-17,19-21,32-33H,4-15,18H2,1-3H3.
What are the key properties of dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate?
dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate has a molecular weight of 526.67 g/mol, XLogP of 7.15, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 56648751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).