4-benzyl-3-methyl-2-pentylbenzoic acid

C20H24O2 — CID 70258572

IUPAC4-benzyl-3-methyl-2-pentylbenzoic acid
SMILESCCCCCc1c(C(=O)O)ccc(Cc2ccccc2)c1C
InChIInChI=1S/C20H24O2/c1-3-4-6-11-18-15(2)17(12-13-19(18)20(21)22)14-16-9-7-5-8-10-16/h5,7-10,12-13H,3-4,6,11,14H2,1-2H3,(H,21,22)
InChIKeyZRCMUIILQCFZDR-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.02
Rot. Bonds7

About 4-benzyl-3-methyl-2-pentylbenzoic acid

4-benzyl-3-methyl-2-pentylbenzoic acid (PubChem CID 70258572) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-benzyl-3-methyl-2-pentylbenzoic acid.

Molecular Properties

Compound Name4-benzyl-3-methyl-2-pentylbenzoic acid
PubChem CID70258572
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name4-benzyl-3-methyl-2-pentylbenzoic acid
SMILESCCCCCc1c(C(=O)O)ccc(Cc2ccccc2)c1C
InChIInChI=1S/C20H24O2/c1-3-4-6-11-18-15(2)17(12-13-19(18)20(21)22)14-16-9-7-5-8-10-16/h5,7-10,12-13H,3-4,6,11,14H2,1-2H3,(H,21,22)
InChIKeyZRCMUIILQCFZDR-UHFFFAOYSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175045480
2,3-di(icosyl)terephthalic acid
CID 89482295
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CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
4-benzyl-2-ethenyl-3-methylbenzoic acid
CID 70211057
6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
CID 87694909
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
CID 87694638
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methyl-2-pentylbenzoic acid?
The IUPAC name of 4-benzyl-3-methyl-2-pentylbenzoic acid (CID 70258572) is 4-benzyl-3-methyl-2-pentylbenzoic acid.
What is the SMILES notation for 4-benzyl-3-methyl-2-pentylbenzoic acid?
The canonical SMILES for 4-benzyl-3-methyl-2-pentylbenzoic acid is CCCCCc1c(C(=O)O)ccc(Cc2ccccc2)c1C.
What is the InChIKey of 4-benzyl-3-methyl-2-pentylbenzoic acid?
The InChIKey is ZRCMUIILQCFZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-4-6-11-18-15(2)17(12-13-19(18)20(21)22)14-16-9-7-5-8-10-16/h5,7-10,12-13H,3-4,6,11,14H2,1-2H3,(H,21,22).
What are the key properties of 4-benzyl-3-methyl-2-pentylbenzoic acid?
4-benzyl-3-methyl-2-pentylbenzoic acid has a molecular weight of 296.41 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methyl-2-pentylbenzoic acid is sourced from PubChem (CID 70258572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).