5-(oxan-2-yl)cyclohexane-1,3-dione

C11H16O3 — CID 139826311

IUPAC5-(oxan-2-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(C2CCCCO2)C1
InChIInChI=1S/C11H16O3/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h8,11H,1-7H2
InChIKeyXAWBFEGAHWTYLA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.49
Rot. Bonds1

About 5-(oxan-2-yl)cyclohexane-1,3-dione

5-(oxan-2-yl)cyclohexane-1,3-dione (PubChem CID 139826311) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-(oxan-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(oxan-2-yl)cyclohexane-1,3-dione
PubChem CID139826311
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-(oxan-2-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(C2CCCCO2)C1
InChIInChI=1S/C11H16O3/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h8,11H,1-7H2
InChIKeyXAWBFEGAHWTYLA-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(oxan-2-yl)cyclohexane-1,3-dione (CID 139826311) is 5-(oxan-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(oxan-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(oxan-2-yl)cyclohexane-1,3-dione is O=C1CC(=O)CC(C2CCCCO2)C1.
What is the InChIKey of 5-(oxan-2-yl)cyclohexane-1,3-dione?
The InChIKey is XAWBFEGAHWTYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h8,11H,1-7H2.
What are the key properties of 5-(oxan-2-yl)cyclohexane-1,3-dione?
5-(oxan-2-yl)cyclohexane-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.49, 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)cyclohexane-1,3-dione is sourced from PubChem (CID 139826311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).