1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione

C10H10O3 — CID 101465608

IUPAC1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione
SMILESO=C1C=CC(=O)C2(CC=CCC2)O1
InChIInChI=1S/C10H10O3/c11-8-4-5-9(12)13-10(8)6-2-1-3-7-10/h1-2,4-5H,3,6-7H2
InChIKeyXVWPIMKWFNPCBH-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.15
Rot. Bonds

About 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione

1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione (PubChem CID 101465608) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione.

Molecular Properties

Compound Name1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione
PubChem CID101465608
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione
SMILESO=C1C=CC(=O)C2(CC=CCC2)O1
InChIInChI=1S/C10H10O3/c11-8-4-5-9(12)13-10(8)6-2-1-3-7-10/h1-2,4-5H,3,6-7H2
InChIKeyXVWPIMKWFNPCBH-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227
2-Methyl-6-allyl-2-acetoxy-cyclohexadienon
CID 129630020
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
6-Methyl-6-propan-2-ylpyran-2,5-dione
CID 135075553
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 639373
(1,2,3,5-Tetramethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 121015968
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606

Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione?
The IUPAC name of 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione (CID 101465608) is 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione.
What is the SMILES notation for 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione?
The canonical SMILES for 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione is O=C1C=CC(=O)C2(CC=CCC2)O1.
What is the InChIKey of 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione?
The InChIKey is XVWPIMKWFNPCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-8-4-5-9(12)13-10(8)6-2-1-3-7-10/h1-2,4-5H,3,6-7H2.
What are the key properties of 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione?
1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione has a molecular weight of 178.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[5.5]undeca-3,9-diene-2,5-dione is sourced from PubChem (CID 101465608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).