hexyl benzoate

C13H18O2 — CID 23235

IUPAChexyl benzoate
SMILESCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyUUGLJVMIFJNVFH-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.42
Rot. Bonds6

About hexyl benzoate

hexyl benzoate (PubChem CID 23235) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is hexyl benzoate.

Molecular Properties

Compound Namehexyl benzoate
PubChem CID23235
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namehexyl benzoate
SMILESCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyUUGLJVMIFJNVFH-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexyl 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

butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
sodium;dodecyl benzoate;benzoate
CID 146467201
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of hexyl benzoate?
The IUPAC name of hexyl benzoate (CID 23235) is hexyl benzoate.
What is the SMILES notation for hexyl benzoate?
The canonical SMILES for hexyl benzoate is CCCCCCOC(=O)c1ccccc1.
What is the InChIKey of hexyl benzoate?
The InChIKey is UUGLJVMIFJNVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of hexyl benzoate?
hexyl benzoate has a molecular weight of 206.29 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl benzoate is sourced from PubChem (CID 23235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).