(5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one

C11H14O — CID 642514

IUPAC(5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one
SMILESCC1=CC(=O)[C@@]2(CCC=C2C)C1
InChIInChI=1S/C11H14O/c1-8-6-10(12)11(7-8)5-3-4-9(11)2/h4,6H,3,5,7H2,1-2H3/t11-/m0/s1
InChIKeyGVIULSJTSIXYHG-NSHDSACASA-N
MW162.23 g/mol
LogP2.63
Rot. Bonds

About (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one

(5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one (PubChem CID 642514) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one.

Molecular Properties

Compound Name(5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one
PubChem CID642514
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one
SMILESCC1=CC(=O)[C@@]2(CCC=C2C)C1
InChIInChI=1S/C11H14O/c1-8-6-10(12)11(7-8)5-3-4-9(11)2/h4,6H,3,5,7H2,1-2H3/t11-/m0/s1
InChIKeyGVIULSJTSIXYHG-NSHDSACASA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 7439
Carvone, (-)-
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Ketoisophorone
CID 62374
1,4-Dimethyl-3-cyclohexenyl methyl ketone
CID 65289
2,6,6-Trimethyl-2-cyclohexen-1-one
CID 88332
3,5-Dimethylcyclohex-2-en-1-one
CID 14291
(6R)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-one
CID 439733
Isopiperitenone
CID 79036
3,4-Dimethylcyclopent-2-en-1-one
CID 121710
3,5,5-Trimethyl-2-cyclopenten-1-one
CID 32240

Frequently Asked Questions

What is the IUPAC name of (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one?
The IUPAC name of (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one (CID 642514) is (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one.
What is the SMILES notation for (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one?
The canonical SMILES for (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one is CC1=CC(=O)[C@@]2(CCC=C2C)C1.
What is the InChIKey of (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one?
The InChIKey is GVIULSJTSIXYHG-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O/c1-8-6-10(12)11(7-8)5-3-4-9(11)2/h4,6H,3,5,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one?
(5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one has a molecular weight of 162.23 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,9-dimethylspiro[4.4]nona-2,8-dien-4-one is sourced from PubChem (CID 642514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).