phenyl propanoate

C9H10O2 — CID 12497

IUPACphenyl propanoate
SMILESCCC(=O)Oc1ccccc1
InChIInChI=1S/C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyDYUMLJSJISTVPV-UHFFFAOYSA-N
MW150.18 g/mol
LogP2.00
Rot. Bonds2

About phenyl propanoate

phenyl propanoate (PubChem CID 12497) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is phenyl propanoate.

Molecular Properties

Compound Namephenyl propanoate
PubChem CID12497
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namephenyl propanoate
SMILESCCC(=O)Oc1ccccc1
InChIInChI=1S/C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyDYUMLJSJISTVPV-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl propanoate 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 phenyl propanoate?
The IUPAC name of phenyl propanoate (CID 12497) is phenyl propanoate.
What is the SMILES notation for phenyl propanoate?
The canonical SMILES for phenyl propanoate is CCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl propanoate?
The InChIKey is DYUMLJSJISTVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of phenyl propanoate?
phenyl propanoate has a molecular weight of 150.18 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl propanoate is sourced from PubChem (CID 12497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).