2-oxohex-5-enyl acetate

C8H12O3 — CID 22165514

IUPAC2-oxohex-5-enyl acetate
SMILESC=CCCC(=O)COC(C)=O
InChIInChI=1S/C8H12O3/c1-3-4-5-8(10)6-11-7(2)9/h3H,1,4-6H2,2H3
InChIKeyCFDNBOXHXMAFBS-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds5

About 2-oxohex-5-enyl acetate

2-oxohex-5-enyl acetate (PubChem CID 22165514) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-oxohex-5-enyl acetate.

Molecular Properties

Compound Name2-oxohex-5-enyl acetate
PubChem CID22165514
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-oxohex-5-enyl acetate
SMILESC=CCCC(=O)COC(C)=O
InChIInChI=1S/C8H12O3/c1-3-4-5-8(10)6-11-7(2)9/h3H,1,4-6H2,2H3
InChIKeyCFDNBOXHXMAFBS-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxohex-5-enyl acetate 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-oxohex-5-enyl acetate?
The IUPAC name of 2-oxohex-5-enyl acetate (CID 22165514) is 2-oxohex-5-enyl acetate.
What is the SMILES notation for 2-oxohex-5-enyl acetate?
The canonical SMILES for 2-oxohex-5-enyl acetate is C=CCCC(=O)COC(C)=O.
What is the InChIKey of 2-oxohex-5-enyl acetate?
The InChIKey is CFDNBOXHXMAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-5-8(10)6-11-7(2)9/h3H,1,4-6H2,2H3.
What are the key properties of 2-oxohex-5-enyl acetate?
2-oxohex-5-enyl acetate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohex-5-enyl acetate is sourced from PubChem (CID 22165514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).