2-(3-oxocyclohexen-1-yl)propanoic acid

C9H12O3 — CID 57371339

IUPAC2-(3-oxocyclohexen-1-yl)propanoic acid
SMILESCC(C(=O)O)C1=CC(=O)CCC1
InChIInChI=1S/C9H12O3/c1-6(9(11)12)7-3-2-4-8(10)5-7/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyUFSAYKJVAOEDRA-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.39
Rot. Bonds2

About 2-(3-oxocyclohexen-1-yl)propanoic acid

2-(3-oxocyclohexen-1-yl)propanoic acid (PubChem CID 57371339) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(3-oxocyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-oxocyclohexen-1-yl)propanoic acid
PubChem CID57371339
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(3-oxocyclohexen-1-yl)propanoic acid
SMILESCC(C(=O)O)C1=CC(=O)CCC1
InChIInChI=1S/C9H12O3/c1-6(9(11)12)7-3-2-4-8(10)5-7/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyUFSAYKJVAOEDRA-UHFFFAOYSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-oxocyclohexen-1-yl)propanoic 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 2-(3-oxocyclohexen-1-yl)propanoic acid?
The IUPAC name of 2-(3-oxocyclohexen-1-yl)propanoic acid (CID 57371339) is 2-(3-oxocyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 2-(3-oxocyclohexen-1-yl)propanoic acid?
The canonical SMILES for 2-(3-oxocyclohexen-1-yl)propanoic acid is CC(C(=O)O)C1=CC(=O)CCC1.
What is the InChIKey of 2-(3-oxocyclohexen-1-yl)propanoic acid?
The InChIKey is UFSAYKJVAOEDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(9(11)12)7-3-2-4-8(10)5-7/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(3-oxocyclohexen-1-yl)propanoic acid?
2-(3-oxocyclohexen-1-yl)propanoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxocyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 57371339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).