2-hexyl-4-methylbenzoic acid

C14H20O2 — CID 67543918

IUPAC2-hexyl-4-methylbenzoic acid
SMILESCCCCCCc1cc(C)ccc1C(=O)O
InChIInChI=1S/C14H20O2/c1-3-4-5-6-7-12-10-11(2)8-9-13(12)14(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)
InChIKeyFUQFWXRUUKPULK-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.82
Rot. Bonds6

About 2-hexyl-4-methylbenzoic acid

2-hexyl-4-methylbenzoic acid (PubChem CID 67543918) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-hexyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-hexyl-4-methylbenzoic acid
PubChem CID67543918
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-hexyl-4-methylbenzoic acid
SMILESCCCCCCc1cc(C)ccc1C(=O)O
InChIInChI=1S/C14H20O2/c1-3-4-5-6-7-12-10-11(2)8-9-13(12)14(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)
InChIKeyFUQFWXRUUKPULK-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.82
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

4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-heptadecylterephthalic acid
CID 19597057
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-amino-2-hexadecylbenzoic acid
CID 167455079
4-hydroxy-2-pentylbenzoic acid
CID 23618603
1-(2-hexyl-4-methylphenyl)butane-1,3-dione
CID 163607931
2-ethyl-4-methylbenzoic acid
CID 19886963
2-heptyl-4-methoxybenzoic acid
CID 174870119
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-methylbenzoic acid?
The IUPAC name of 2-hexyl-4-methylbenzoic acid (CID 67543918) is 2-hexyl-4-methylbenzoic acid.
What is the SMILES notation for 2-hexyl-4-methylbenzoic acid?
The canonical SMILES for 2-hexyl-4-methylbenzoic acid is CCCCCCc1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-hexyl-4-methylbenzoic acid?
The InChIKey is FUQFWXRUUKPULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-4-5-6-7-12-10-11(2)8-9-13(12)14(15)16/h8-10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-hexyl-4-methylbenzoic acid?
2-hexyl-4-methylbenzoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-methylbenzoic acid is sourced from PubChem (CID 67543918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).