3-phenylprop-2-enoic acid

C9H8O2 — CID 8784

IUPAC3-phenylprop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
InChIKeyWBYWAXJHAXSJNI-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.78
Rot. Bonds2

About 3-phenylprop-2-enoic acid

3-phenylprop-2-enoic acid (PubChem CID 8784) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-phenylprop-2-enoic acid
PubChem CID8784
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name3-phenylprop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
InChIKeyWBYWAXJHAXSJNI-UHFFFAOYSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-phenylprop-2-enoic acid 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-phenylprop-2-enoic acid?
The IUPAC name of 3-phenylprop-2-enoic acid (CID 8784) is 3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-phenylprop-2-enoic acid?
The canonical SMILES for 3-phenylprop-2-enoic acid is O=C(O)C=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enoic acid?
The InChIKey is WBYWAXJHAXSJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11).
What are the key properties of 3-phenylprop-2-enoic acid?
3-phenylprop-2-enoic acid has a molecular weight of 148.16 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enoic acid is sourced from PubChem (CID 8784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).