2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid

C29H30O6 — CID 19920818

IUPAC2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C29H30O6/c1-2-3-4-5-6-7-10-21-13-15-22(16-14-21)28(32)34-24-19-17-23(18-20-24)29(33)35-26-12-9-8-11-25(26)27(30)31/h8-9,11-20H,2-7,10H2,1H3,(H,30,31)
InChIKeyHQSJCTUQMHPLHJ-UHFFFAOYSA-N
MW474.55 g/mol
LogP6.73
Rot. Bonds12

About 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid

2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid (PubChem CID 19920818) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
PubChem CID19920818
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C29H30O6/c1-2-3-4-5-6-7-10-21-13-15-22(16-14-21)28(32)34-24-19-17-23(18-20-24)29(33)35-26-12-9-8-11-25(26)27(30)31/h8-9,11-20H,2-7,10H2,1H3,(H,30,31)
InChIKeyHQSJCTUQMHPLHJ-UHFFFAOYSA-N
XLogP6.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-octadecylbenzoate
CID 23321542
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid?
The IUPAC name of 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid (CID 19920818) is 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid.
What is the SMILES notation for 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid?
The canonical SMILES for 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid is CCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid?
The InChIKey is HQSJCTUQMHPLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6/c1-2-3-4-5-6-7-10-21-13-15-22(16-14-21)28(32)34-24-19-17-23(18-20-24)29(33)35-26-12-9-8-11-25(26)27(30)31/h8-9,11-20H,2-7,10H2,1H3,(H,30,31).
What are the key properties of 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid?
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid has a molecular weight of 474.55 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 19920818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).