1-phenylethyl 2-methylpropanoate

C12H16O2 — CID 569214

IUPAC1-phenylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyJZCCYSDOUYQZMW-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.95
Rot. Bonds3

About 1-phenylethyl 2-methylpropanoate

1-phenylethyl 2-methylpropanoate (PubChem CID 569214) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-phenylethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-phenylethyl 2-methylpropanoate
PubChem CID569214
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-phenylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyJZCCYSDOUYQZMW-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-phenylethyl 2-methylpropanoate 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 2-methylpropanoate?
The IUPAC name of 1-phenylethyl 2-methylpropanoate (CID 569214) is 1-phenylethyl 2-methylpropanoate.
What is the SMILES notation for 1-phenylethyl 2-methylpropanoate?
The canonical SMILES for 1-phenylethyl 2-methylpropanoate is CC(C)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-methylpropanoate?
The InChIKey is JZCCYSDOUYQZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 1-phenylethyl 2-methylpropanoate?
1-phenylethyl 2-methylpropanoate has a molecular weight of 192.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-methylpropanoate is sourced from PubChem (CID 569214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).