4-methyl-2-tetradecylbenzoic acid

C22H36O2 — CID 174671102

IUPAC4-methyl-2-tetradecylbenzoic acid
SMILESCCCCCCCCCCCCCCc1cc(C)ccc1C(=O)O
InChIInChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-19(2)16-17-21(20)22(23)24/h16-18H,3-15H2,1-2H3,(H,23,24)
InChIKeyRBCIKPKDLZZENO-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.94
Rot. Bonds14

About 4-methyl-2-tetradecylbenzoic acid

4-methyl-2-tetradecylbenzoic acid (PubChem CID 174671102) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 4-methyl-2-tetradecylbenzoic acid.

Molecular Properties

Compound Name4-methyl-2-tetradecylbenzoic acid
PubChem CID174671102
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name4-methyl-2-tetradecylbenzoic acid
SMILESCCCCCCCCCCCCCCc1cc(C)ccc1C(=O)O
InChIInChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-19(2)16-17-21(20)22(23)24/h16-18H,3-15H2,1-2H3,(H,23,24)
InChIKeyRBCIKPKDLZZENO-UHFFFAOYSA-N
XLogP6.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.94
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

2-hexyl-4-methylbenzoic acid
CID 67543918
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 4-methyl-2-tetradecylbenzoic acid?
The IUPAC name of 4-methyl-2-tetradecylbenzoic acid (CID 174671102) is 4-methyl-2-tetradecylbenzoic acid.
What is the SMILES notation for 4-methyl-2-tetradecylbenzoic acid?
The canonical SMILES for 4-methyl-2-tetradecylbenzoic acid is CCCCCCCCCCCCCCc1cc(C)ccc1C(=O)O.
What is the InChIKey of 4-methyl-2-tetradecylbenzoic acid?
The InChIKey is RBCIKPKDLZZENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-19(2)16-17-21(20)22(23)24/h16-18H,3-15H2,1-2H3,(H,23,24).
What are the key properties of 4-methyl-2-tetradecylbenzoic acid?
4-methyl-2-tetradecylbenzoic acid has a molecular weight of 332.53 g/mol, XLogP of 6.94, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-tetradecylbenzoic acid is sourced from PubChem (CID 174671102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).