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

C13H18O4 — CID 54269875

IUPAC3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione
SMILESCCCC(=O)C1C(=O)OC2(CCCCC2)C1=O
InChIInChI=1S/C13H18O4/c1-2-6-9(14)10-11(15)13(17-12(10)16)7-4-3-5-8-13/h10H,2-8H2,1H3
InChIKeyRJJMCVRBFXQUIH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.80
Rot. Bonds3

About 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione

3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 54269875) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione
PubChem CID54269875
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione
SMILESCCCC(=O)C1C(=O)OC2(CCCCC2)C1=O
InChIInChI=1S/C13H18O4/c1-2-6-9(14)10-11(15)13(17-12(10)16)7-4-3-5-8-13/h10H,2-8H2,1H3
InChIKeyRJJMCVRBFXQUIH-UHFFFAOYSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.80
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-butanoyl-1-oxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione (CID 54269875) is 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione is CCCC(=O)C1C(=O)OC2(CCCCC2)C1=O.
What is the InChIKey of 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is RJJMCVRBFXQUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-6-9(14)10-11(15)13(17-12(10)16)7-4-3-5-8-13/h10H,2-8H2,1H3.
What are the key properties of 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione?
3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 238.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 54269875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).