(6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C11H16O3 — CID 135057289

IUPAC(6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCC(=O)C1C/C=C/CCCCOC1=O
InChIInChI=1S/C11H16O3/c1-9(12)10-7-5-3-2-4-6-8-14-11(10)13/h3,5,10H,2,4,6-8H2,1H3/b5-3+
InChIKeyICNGUQLZGBQSHR-HWKANZROSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds1

About (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one

(6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 135057289) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID135057289
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCC(=O)C1C/C=C/CCCCOC1=O
InChIInChI=1S/C11H16O3/c1-9(12)10-7-5-3-2-4-6-8-14-11(10)13/h3,5,10H,2,4,6-8H2,1H3/b5-3+
InChIKeyICNGUQLZGBQSHR-HWKANZROSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-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 (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 135057289) is (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CC(=O)C1C/C=C/CCCCOC1=O.
What is the InChIKey of (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is ICNGUQLZGBQSHR-HWKANZROSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(12)10-7-5-3-2-4-6-8-14-11(10)13/h3,5,10H,2,4,6-8H2,1H3/b5-3+.
What are the key properties of (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
(6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 196.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9-acetyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 135057289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).