4-hexadecyl-2-methylbenzoic acid

C24H40O2 — CID 57019926

IUPAC4-hexadecyl-2-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-19-23(24(25)26)21(2)20-22/h18-20H,3-17H2,1-2H3,(H,25,26)
InChIKeyUJZOJMUPAQQJSF-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.72
Rot. Bonds16

About 4-hexadecyl-2-methylbenzoic acid

4-hexadecyl-2-methylbenzoic acid (PubChem CID 57019926) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 4-hexadecyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-hexadecyl-2-methylbenzoic acid
PubChem CID57019926
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name4-hexadecyl-2-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-19-23(24(25)26)21(2)20-22/h18-20H,3-17H2,1-2H3,(H,25,26)
InChIKeyUJZOJMUPAQQJSF-UHFFFAOYSA-N
XLogP7.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.72
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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2-bromo-4-pentylbenzoic acid
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2,3-di(icosyl)terephthalic acid
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2,3-dihexadecylterephthalic acid
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2-nonyl-3-pentylterephthalic acid
CID 122470238
2-cyano-4-hexylbenzoic acid
CID 19979097
calcium bis(2-carboxy-4-hexadecylphenolate)
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2-methyl-4-(2-phenylethyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-hexadecyl-2-methylbenzoic acid?
The IUPAC name of 4-hexadecyl-2-methylbenzoic acid (CID 57019926) is 4-hexadecyl-2-methylbenzoic acid.
What is the SMILES notation for 4-hexadecyl-2-methylbenzoic acid?
The canonical SMILES for 4-hexadecyl-2-methylbenzoic acid is CCCCCCCCCCCCCCCCc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-hexadecyl-2-methylbenzoic acid?
The InChIKey is UJZOJMUPAQQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-19-23(24(25)26)21(2)20-22/h18-20H,3-17H2,1-2H3,(H,25,26).
What are the key properties of 4-hexadecyl-2-methylbenzoic acid?
4-hexadecyl-2-methylbenzoic acid has a molecular weight of 360.58 g/mol, XLogP of 7.72, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-2-methylbenzoic acid is sourced from PubChem (CID 57019926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).