phenyl 6-oxocyclohexene-1-carboxylate

C13H12O3 — CID 71613423

IUPACphenyl 6-oxocyclohexene-1-carboxylate
SMILESO=C1CCCC=C1C(=O)Oc1ccccc1
InChIInChI=1S/C13H12O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2
InChIKeyWQGLDQRAEMBTIC-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.27
Rot. Bonds2

About phenyl 6-oxocyclohexene-1-carboxylate

phenyl 6-oxocyclohexene-1-carboxylate (PubChem CID 71613423) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is phenyl 6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namephenyl 6-oxocyclohexene-1-carboxylate
PubChem CID71613423
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namephenyl 6-oxocyclohexene-1-carboxylate
SMILESO=C1CCCC=C1C(=O)Oc1ccccc1
InChIInChI=1S/C13H12O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2
InChIKeyWQGLDQRAEMBTIC-UHFFFAOYSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 6-oxocyclohexene-1-carboxylate 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 6-oxocyclohexene-1-carboxylate?
The IUPAC name of phenyl 6-oxocyclohexene-1-carboxylate (CID 71613423) is phenyl 6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for phenyl 6-oxocyclohexene-1-carboxylate?
The canonical SMILES for phenyl 6-oxocyclohexene-1-carboxylate is O=C1CCCC=C1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 6-oxocyclohexene-1-carboxylate?
The InChIKey is WQGLDQRAEMBTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2.
What are the key properties of phenyl 6-oxocyclohexene-1-carboxylate?
phenyl 6-oxocyclohexene-1-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 71613423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).