1-oxaspiro[4.5]decane-2,4-dione

C9H12O3 — CID 566677

IUPAC1-oxaspiro[4.5]decane-2,4-dione
SMILESO=C1CC(=O)C2(CCCCC2)O1
InChIInChI=1S/C9H12O3/c10-7-6-8(11)12-9(7)4-2-1-3-5-9/h1-6H2
InChIKeyRAZCWQWIJJKSCC-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.21
Rot. Bonds

About 1-oxaspiro[4.5]decane-2,4-dione

1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 566677) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-oxaspiro[4.5]decane-2,4-dione
PubChem CID566677
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-oxaspiro[4.5]decane-2,4-dione
SMILESO=C1CC(=O)C2(CCCCC2)O1
InChIInChI=1S/C9H12O3/c10-7-6-8(11)12-9(7)4-2-1-3-5-9/h1-6H2
InChIKeyRAZCWQWIJJKSCC-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.21
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[4.5]decane-2,4-dione?
The IUPAC name of 1-oxaspiro[4.5]decane-2,4-dione (CID 566677) is 1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-oxaspiro[4.5]decane-2,4-dione is O=C1CC(=O)C2(CCCCC2)O1.
What is the InChIKey of 1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is RAZCWQWIJJKSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-6-8(11)12-9(7)4-2-1-3-5-9/h1-6H2.
What are the key properties of 1-oxaspiro[4.5]decane-2,4-dione?
1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 168.19 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 566677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).