3-(6-oxocyclohexen-1-yl)propanoic acid

C9H12O3 — CID 14129648

IUPAC3-(6-oxocyclohexen-1-yl)propanoic acid
SMILESO=C(O)CCC1=CCCCC1=O
InChIInChI=1S/C9H12O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h3H,1-2,4-6H2,(H,11,12)
InChIKeyHTIGGDUSWKLPKV-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.53
Rot. Bonds3

About 3-(6-oxocyclohexen-1-yl)propanoic acid

3-(6-oxocyclohexen-1-yl)propanoic acid (PubChem CID 14129648) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(6-oxocyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-oxocyclohexen-1-yl)propanoic acid
PubChem CID14129648
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(6-oxocyclohexen-1-yl)propanoic acid
SMILESO=C(O)CCC1=CCCCC1=O
InChIInChI=1S/C9H12O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h3H,1-2,4-6H2,(H,11,12)
InChIKeyHTIGGDUSWKLPKV-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(6-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 3-(6-oxocyclohexen-1-yl)propanoic acid?
The IUPAC name of 3-(6-oxocyclohexen-1-yl)propanoic acid (CID 14129648) is 3-(6-oxocyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 3-(6-oxocyclohexen-1-yl)propanoic acid?
The canonical SMILES for 3-(6-oxocyclohexen-1-yl)propanoic acid is O=C(O)CCC1=CCCCC1=O.
What is the InChIKey of 3-(6-oxocyclohexen-1-yl)propanoic acid?
The InChIKey is HTIGGDUSWKLPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h3H,1-2,4-6H2,(H,11,12).
What are the key properties of 3-(6-oxocyclohexen-1-yl)propanoic acid?
3-(6-oxocyclohexen-1-yl)propanoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxocyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 14129648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).