4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid

C29H28O6 — CID 23586585

IUPAC4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid
SMILESCCCCCCc1cc(C(=O)c2cc(C(=O)c3ccccc3)c(C(=O)O)cc2C(=O)O)ccc1C
InChIInChI=1S/C29H28O6/c1-3-4-5-7-12-20-15-21(14-13-18(20)2)27(31)23-16-22(26(30)19-10-8-6-9-11-19)24(28(32)33)17-25(23)29(34)35/h6,8-11,13-17H,3-5,7,12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyDHFNMDCQWYBIAS-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.98
Rot. Bonds11

About 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid

4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid (PubChem CID 23586585) has the molecular formula C29H28O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid
PubChem CID23586585
Molecular FormulaC29H28O6
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Name4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid
SMILESCCCCCCc1cc(C(=O)c2cc(C(=O)c3ccccc3)c(C(=O)O)cc2C(=O)O)ccc1C
InChIInChI=1S/C29H28O6/c1-3-4-5-7-12-20-15-21(14-13-18(20)2)27(31)23-16-22(26(30)19-10-8-6-9-11-19)24(28(32)33)17-25(23)29(34)35/h6,8-11,13-17H,3-5,7,12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyDHFNMDCQWYBIAS-UHFFFAOYSA-N
XLogP5.98
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2-tridecylphenyl)methanone
CID 159151783
2-heptadecylterephthalic acid
CID 19597057
(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965
(2-hexylphenyl)-(4-phenylphenyl)methanone
CID 151469512
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
methyl 4-methyl-3-pentylbenzoate
CID 142303739
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
azane;2-octylbenzoic acid
CID 70171834
3,4-didodecylbenzoic acid
CID 71073316
CID 159889030
CID 159889030
(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
CID 174471855

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid (CID 23586585) is 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid is CCCCCCc1cc(C(=O)c2cc(C(=O)c3ccccc3)c(C(=O)O)cc2C(=O)O)ccc1C.
What is the InChIKey of 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid?
The InChIKey is DHFNMDCQWYBIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O6/c1-3-4-5-7-12-20-15-21(14-13-18(20)2)27(31)23-16-22(26(30)19-10-8-6-9-11-19)24(28(32)33)17-25(23)29(34)35/h6,8-11,13-17H,3-5,7,12H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid?
4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23586585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).