1-phenylethyl butanoate

C12H16O2 — CID 570574

IUPAC1-phenylethyl butanoate
SMILESCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKeyGGKADXREVJTZMF-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.09
Rot. Bonds4

About 1-phenylethyl butanoate

1-phenylethyl butanoate (PubChem CID 570574) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-phenylethyl butanoate.

Molecular Properties

Compound Name1-phenylethyl butanoate
PubChem CID570574
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-phenylethyl butanoate
SMILESCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKeyGGKADXREVJTZMF-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-phenylethyl butanoate 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 1-phenylethyl butanoate?
The IUPAC name of 1-phenylethyl butanoate (CID 570574) is 1-phenylethyl butanoate.
What is the SMILES notation for 1-phenylethyl butanoate?
The canonical SMILES for 1-phenylethyl butanoate is CCCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl butanoate?
The InChIKey is GGKADXREVJTZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3.
What are the key properties of 1-phenylethyl butanoate?
1-phenylethyl butanoate has a molecular weight of 192.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl butanoate is sourced from PubChem (CID 570574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).