cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid

C13H20O3 — CID 58070902

IUPACcis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid
SMILESC=CCCC(=O)C[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H20O3/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13(15)16/h2,10,12H,1,3-9H2,(H,15,16)/t10-,12+/m0/s1
InChIKeyQPFOCAZGLJZBNG-CMPLNLGQSA-N
MW224.30 g/mol
LogP2.80
Rot. Bonds6

About cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid (PubChem CID 58070902) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid
PubChem CID58070902
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namecis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid
SMILESC=CCCC(=O)C[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H20O3/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13(15)16/h2,10,12H,1,3-9H2,(H,15,16)/t10-,12+/m0/s1
InChIKeyQPFOCAZGLJZBNG-CMPLNLGQSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic 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 cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid (CID 58070902) is cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid is C=CCCC(=O)C[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid?
The InChIKey is QPFOCAZGLJZBNG-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13(15)16/h2,10,12H,1,3-9H2,(H,15,16)/t10-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58070902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).