1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione

C12H14O3 — CID 131866409

IUPAC1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione
SMILESO=C1C=CC(=O)C2(CCC=CCCC2)O1
InChIInChI=1S/C12H14O3/c13-10-6-7-11(14)15-12(10)8-4-2-1-3-5-9-12/h1-2,6-7H,3-5,8-9H2
InChIKeyKPHWKXHDXAZDIH-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.93
Rot. Bonds

About 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione

1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione (PubChem CID 131866409) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione.

Molecular Properties

Compound Name1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione
PubChem CID131866409
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione
SMILESO=C1C=CC(=O)C2(CCC=CCCC2)O1
InChIInChI=1S/C12H14O3/c13-10-6-7-11(14)15-12(10)8-4-2-1-3-5-9-12/h1-2,6-7H,3-5,8-9H2
InChIKeyKPHWKXHDXAZDIH-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.93
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

2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
(1-Hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134994779
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
[1-[(E)-but-2-enoyl]cyclohexyl] acetate
CID 121009874
7-Methylidene-6-oxaspiro[4.5]dec-8-en-10-one
CID 20695160
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606
1-Oxaspiro[5.5]undec-3-ene-2,5-dione
CID 10888516
1-Oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 15059655
1-(3-Butenyl)-6-oxo-2,4-cyclohexadien-1-yl acetate
CID 24971612
6,6-Bis(prop-2-enyl)pyran-2,5-dione
CID 44134254
4,6-Diacetyl-6-methyl-5,6-dihydro-2H-pyran-2-one
CID 71411966
5-Acetyl-5-butylfuran-2-one
CID 86150789

Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione?
The IUPAC name of 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione (CID 131866409) is 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione.
What is the SMILES notation for 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione?
The canonical SMILES for 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione is O=C1C=CC(=O)C2(CCC=CCCC2)O1.
What is the InChIKey of 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione?
The InChIKey is KPHWKXHDXAZDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-10-6-7-11(14)15-12(10)8-4-2-1-3-5-9-12/h1-2,6-7H,3-5,8-9H2.
What are the key properties of 1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione?
1-oxaspiro[5.7]trideca-3,9-diene-2,5-dione has a molecular weight of 206.24 g/mol, XLogP of 1.93, 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]trideca-3,9-diene-2,5-dione is sourced from PubChem (CID 131866409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).