4-bromopentyl benzoate

C12H15BrO2 — CID 11288720

IUPAC4-bromopentyl benzoate
SMILESCC(Br)CCCOC(=O)c1ccccc1
InChIInChI=1S/C12H15BrO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyURRXAINXIVYIOV-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.41
Rot. Bonds5

About 4-bromopentyl benzoate

4-bromopentyl benzoate (PubChem CID 11288720) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 4-bromopentyl benzoate.

Molecular Properties

Compound Name4-bromopentyl benzoate
PubChem CID11288720
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name4-bromopentyl benzoate
SMILESCC(Br)CCCOC(=O)c1ccccc1
InChIInChI=1S/C12H15BrO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyURRXAINXIVYIOV-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromopentyl 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-methoxypentyl benzoate
CID 177401647
4-methylheptyl benzoate
CID 163114376
14-methylpentadecyl benzoate
CID 141181298
4,4-dichlorobutyl benzoate
CID 154188373
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
(111C)butyl benzoate
CID 11994383
5-methyldecyl benzoate
CID 100952637
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-aminopropyl benzoate;ethane
CID 144783067
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of 4-bromopentyl benzoate?
The IUPAC name of 4-bromopentyl benzoate (CID 11288720) is 4-bromopentyl benzoate.
What is the SMILES notation for 4-bromopentyl benzoate?
The canonical SMILES for 4-bromopentyl benzoate is CC(Br)CCCOC(=O)c1ccccc1.
What is the InChIKey of 4-bromopentyl benzoate?
The InChIKey is URRXAINXIVYIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3.
What are the key properties of 4-bromopentyl benzoate?
4-bromopentyl benzoate has a molecular weight of 271.15 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopentyl benzoate is sourced from PubChem (CID 11288720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).