5-methyldecyl benzoate

C18H28O2 — CID 100952637

IUPAC5-methyldecyl benzoate
SMILESCCCCCC(C)CCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H28O2/c1-3-4-6-11-16(2)12-9-10-15-20-18(19)17-13-7-5-8-14-17/h5,7-8,13-14,16H,3-4,6,9-12,15H2,1-2H3
InChIKeyQMAKASSFBQMKBE-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.23
Rot. Bonds10

About 5-methyldecyl benzoate

5-methyldecyl benzoate (PubChem CID 100952637) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-methyldecyl benzoate.

Molecular Properties

Compound Name5-methyldecyl benzoate
PubChem CID100952637
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name5-methyldecyl benzoate
SMILESCCCCCC(C)CCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H28O2/c1-3-4-6-11-16(2)12-9-10-15-20-18(19)17-13-7-5-8-14-17/h5,7-8,13-14,16H,3-4,6,9-12,15H2,1-2H3
InChIKeyQMAKASSFBQMKBE-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyldecyl 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

4-methylheptyl benzoate
CID 163114376
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
(111C)butyl benzoate
CID 11994383
14-methylpentadecyl benzoate
CID 141181298
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-hexylundecyl benzoate
CID 134363944

Frequently Asked Questions

What is the IUPAC name of 5-methyldecyl benzoate?
The IUPAC name of 5-methyldecyl benzoate (CID 100952637) is 5-methyldecyl benzoate.
What is the SMILES notation for 5-methyldecyl benzoate?
The canonical SMILES for 5-methyldecyl benzoate is CCCCCC(C)CCCCOC(=O)c1ccccc1.
What is the InChIKey of 5-methyldecyl benzoate?
The InChIKey is QMAKASSFBQMKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-4-6-11-16(2)12-9-10-15-20-18(19)17-13-7-5-8-14-17/h5,7-8,13-14,16H,3-4,6,9-12,15H2,1-2H3.
What are the key properties of 5-methyldecyl benzoate?
5-methyldecyl benzoate has a molecular weight of 276.42 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyldecyl benzoate is sourced from PubChem (CID 100952637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).