3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione

C12H16O4 — CID 18638162

IUPAC3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione
SMILESCC(=O)C1C(=O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C12H16O4/c1-8(13)10-9(14)7-12(16-11(10)15)5-3-2-4-6-12/h10H,2-7H2,1H3
InChIKeyPJMJSNXCSYYQQI-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds1

About 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione

3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione (PubChem CID 18638162) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione
PubChem CID18638162
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione
SMILESCC(=O)C1C(=O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C12H16O4/c1-8(13)10-9(14)7-12(16-11(10)15)5-3-2-4-6-12/h10H,2-7H2,1H3
InChIKeyPJMJSNXCSYYQQI-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione (CID 18638162) is 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione is CC(=O)C1C(=O)CC2(CCCCC2)OC1=O.
What is the InChIKey of 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione?
The InChIKey is PJMJSNXCSYYQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)10-9(14)7-12(16-11(10)15)5-3-2-4-6-12/h10H,2-7H2,1H3.
What are the key properties of 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione?
3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-oxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 18638162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).