1-oxaspiro[5.7]tridecane-2,4-dione

C12H18O3 — CID 11356274

IUPAC1-oxaspiro[5.7]tridecane-2,4-dione
SMILESO=C1CC(=O)OC2(CCCCCCC2)C1
InChIInChI=1S/C12H18O3/c13-10-8-11(14)15-12(9-10)6-4-2-1-3-5-7-12/h1-9H2
InChIKeyJQQBJFXGBJCRBA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.38
Rot. Bonds

About 1-oxaspiro[5.7]tridecane-2,4-dione

1-oxaspiro[5.7]tridecane-2,4-dione (PubChem CID 11356274) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-oxaspiro[5.7]tridecane-2,4-dione.

Molecular Properties

Compound Name1-oxaspiro[5.7]tridecane-2,4-dione
PubChem CID11356274
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-oxaspiro[5.7]tridecane-2,4-dione
SMILESO=C1CC(=O)OC2(CCCCCCC2)C1
InChIInChI=1S/C12H18O3/c13-10-8-11(14)15-12(9-10)6-4-2-1-3-5-7-12/h1-9H2
InChIKeyJQQBJFXGBJCRBA-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[5.7]tridecane-2,4-dione?
The IUPAC name of 1-oxaspiro[5.7]tridecane-2,4-dione (CID 11356274) is 1-oxaspiro[5.7]tridecane-2,4-dione.
What is the SMILES notation for 1-oxaspiro[5.7]tridecane-2,4-dione?
The canonical SMILES for 1-oxaspiro[5.7]tridecane-2,4-dione is O=C1CC(=O)OC2(CCCCCCC2)C1.
What is the InChIKey of 1-oxaspiro[5.7]tridecane-2,4-dione?
The InChIKey is JQQBJFXGBJCRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-10-8-11(14)15-12(9-10)6-4-2-1-3-5-7-12/h1-9H2.
What are the key properties of 1-oxaspiro[5.7]tridecane-2,4-dione?
1-oxaspiro[5.7]tridecane-2,4-dione has a molecular weight of 210.27 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[5.7]tridecane-2,4-dione is sourced from PubChem (CID 11356274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).