3-acetylcyclohex-2-en-1-one

C8H10O2 — CID 11147755

IUPAC3-acetylcyclohex-2-en-1-one
SMILESCC(=O)C1=CC(=O)CCC1
InChIInChI=1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h5H,2-4H2,1H3
InChIKeyVSZSLKWAEHLRGV-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.25
Rot. Bonds1

About 3-acetylcyclohex-2-en-1-one

3-acetylcyclohex-2-en-1-one (PubChem CID 11147755) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-acetylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-acetylcyclohex-2-en-1-one
PubChem CID11147755
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3-acetylcyclohex-2-en-1-one
SMILESCC(=O)C1=CC(=O)CCC1
InChIInChI=1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h5H,2-4H2,1H3
InChIKeyVSZSLKWAEHLRGV-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-acetylcyclohex-2-en-1-one 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-acetylcyclohex-2-en-1-one?
The IUPAC name of 3-acetylcyclohex-2-en-1-one (CID 11147755) is 3-acetylcyclohex-2-en-1-one.
What is the SMILES notation for 3-acetylcyclohex-2-en-1-one?
The canonical SMILES for 3-acetylcyclohex-2-en-1-one is CC(=O)C1=CC(=O)CCC1.
What is the InChIKey of 3-acetylcyclohex-2-en-1-one?
The InChIKey is VSZSLKWAEHLRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h5H,2-4H2,1H3.
What are the key properties of 3-acetylcyclohex-2-en-1-one?
3-acetylcyclohex-2-en-1-one has a molecular weight of 138.17 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylcyclohex-2-en-1-one is sourced from PubChem (CID 11147755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).