5-(oxan-2-yl)cyclohex-4-ene-1,3-dione

C11H14O3 — CID 23178164

IUPAC5-(oxan-2-yl)cyclohex-4-ene-1,3-dione
SMILESO=C1C=C(C2CCCCO2)CC(=O)C1
InChIInChI=1S/C11H14O3/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h5,11H,1-4,6-7H2
InChIKeyIJWWUQIKRRXWMK-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.41
Rot. Bonds1

About 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione

5-(oxan-2-yl)cyclohex-4-ene-1,3-dione (PubChem CID 23178164) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(oxan-2-yl)cyclohex-4-ene-1,3-dione
PubChem CID23178164
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name5-(oxan-2-yl)cyclohex-4-ene-1,3-dione
SMILESO=C1C=C(C2CCCCO2)CC(=O)C1
InChIInChI=1S/C11H14O3/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h5,11H,1-4,6-7H2
InChIKeyIJWWUQIKRRXWMK-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione 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 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione (CID 23178164) is 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione is O=C1C=C(C2CCCCO2)CC(=O)C1.
What is the InChIKey of 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione?
The InChIKey is IJWWUQIKRRXWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h5,11H,1-4,6-7H2.
What are the key properties of 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione?
5-(oxan-2-yl)cyclohex-4-ene-1,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-yl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 23178164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).