2-acetyl-3-hydroxycyclohex-2-en-1-one

C8H10O3 — CID 11788412

IUPAC2-acetyl-3-hydroxycyclohex-2-en-1-one
SMILESCC(=O)C1=C(O)CCCC1=O
InChIInChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h10H,2-4H2,1H3
InChIKeyYKOOMGHHVDVJAY-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.14
Rot. Bonds1

About 2-acetyl-3-hydroxycyclohex-2-en-1-one

2-acetyl-3-hydroxycyclohex-2-en-1-one (PubChem CID 11788412) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-acetyl-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-3-hydroxycyclohex-2-en-1-one
PubChem CID11788412
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-acetyl-3-hydroxycyclohex-2-en-1-one
SMILESCC(=O)C1=C(O)CCCC1=O
InChIInChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h10H,2-4H2,1H3
InChIKeyYKOOMGHHVDVJAY-UHFFFAOYSA-N
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyl-3-hydroxycyclohex-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 2-acetyl-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-3-hydroxycyclohex-2-en-1-one (CID 11788412) is 2-acetyl-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-3-hydroxycyclohex-2-en-1-one is CC(=O)C1=C(O)CCCC1=O.
What is the InChIKey of 2-acetyl-3-hydroxycyclohex-2-en-1-one?
The InChIKey is YKOOMGHHVDVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h10H,2-4H2,1H3.
What are the key properties of 2-acetyl-3-hydroxycyclohex-2-en-1-one?
2-acetyl-3-hydroxycyclohex-2-en-1-one has a molecular weight of 154.16 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 11788412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).