14-methylpentadecyl benzoate

C23H38O2 — CID 141181298

IUPAC14-methylpentadecyl benzoate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C23H38O2/c1-21(2)17-13-10-8-6-4-3-5-7-9-11-16-20-25-23(24)22-18-14-12-15-19-22/h12,14-15,18-19,21H,3-11,13,16-17,20H2,1-2H3
InChIKeyHTMRXIMIBRQDDJ-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.18
Rot. Bonds15

About 14-methylpentadecyl benzoate

14-methylpentadecyl benzoate (PubChem CID 141181298) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 14-methylpentadecyl benzoate.

Molecular Properties

Compound Name14-methylpentadecyl benzoate
PubChem CID141181298
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name14-methylpentadecyl benzoate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C23H38O2/c1-21(2)17-13-10-8-6-4-3-5-7-9-11-16-20-25-23(24)22-18-14-12-15-19-22/h12,14-15,18-19,21H,3-11,13,16-17,20H2,1-2H3
InChIKeyHTMRXIMIBRQDDJ-UHFFFAOYSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-methylpentadecyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
5-methyldecyl benzoate
CID 100952637
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate
CID 139854996
hexyl benzoate
CID 23235
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
11-(methylamino)undecyl benzoate
CID 177292547

Frequently Asked Questions

What is the IUPAC name of 14-methylpentadecyl benzoate?
The IUPAC name of 14-methylpentadecyl benzoate (CID 141181298) is 14-methylpentadecyl benzoate.
What is the SMILES notation for 14-methylpentadecyl benzoate?
The canonical SMILES for 14-methylpentadecyl benzoate is CC(C)CCCCCCCCCCCCCOC(=O)c1ccccc1.
What is the InChIKey of 14-methylpentadecyl benzoate?
The InChIKey is HTMRXIMIBRQDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-21(2)17-13-10-8-6-4-3-5-7-9-11-16-20-25-23(24)22-18-14-12-15-19-22/h12,14-15,18-19,21H,3-11,13,16-17,20H2,1-2H3.
What are the key properties of 14-methylpentadecyl benzoate?
14-methylpentadecyl benzoate has a molecular weight of 346.56 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylpentadecyl benzoate is sourced from PubChem (CID 141181298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).