3-methylbutyl benzoate

C12H16O2 — CID 7193

IUPAC3-methylbutyl benzoate
SMILESCC(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyMLLAPOCBLWUFAP-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.89
Rot. Bonds4

About 3-methylbutyl benzoate

3-methylbutyl benzoate (PubChem CID 7193) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-methylbutyl benzoate.

Molecular Properties

Compound Name3-methylbutyl benzoate
PubChem CID7193
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-methylbutyl benzoate
SMILESCC(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyMLLAPOCBLWUFAP-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methylbutyl benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl benzoate?
The IUPAC name of 3-methylbutyl benzoate (CID 7193) is 3-methylbutyl benzoate.
What is the SMILES notation for 3-methylbutyl benzoate?
The canonical SMILES for 3-methylbutyl benzoate is CC(C)CCOC(=O)c1ccccc1.
What is the InChIKey of 3-methylbutyl benzoate?
The InChIKey is MLLAPOCBLWUFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-methylbutyl benzoate?
3-methylbutyl benzoate has a molecular weight of 192.26 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl benzoate is sourced from PubChem (CID 7193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).