3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one

C12H18O — CID 130031618

IUPAC3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one
SMILESC=C1CC2CCCCC(=O)C2(C)C1
InChIInChI=1S/C12H18O/c1-9-7-10-5-3-4-6-11(13)12(10,2)8-9/h10H,1,3-8H2,2H3
InChIKeyNNHBDKIYBIGPHG-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds

About 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one

3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one (PubChem CID 130031618) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one
PubChem CID130031618
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one
SMILESC=C1CC2CCCCC(=O)C2(C)C1
InChIInChI=1S/C12H18O/c1-9-7-10-5-3-4-6-11(13)12(10,2)8-9/h10H,1,3-8H2,2H3
InChIKeyNNHBDKIYBIGPHG-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
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

3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
(1R)-1-methyl-3,7-dimethylidenebicyclo[3.2.0]heptane
CID 59110723
(4aR,8aS)-7,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 130978861
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10584052
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
1-methyl-3-methylidenebicyclo[3.1.0]hexane
CID 90931570
(2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride
CID 154828554
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The IUPAC name of 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one (CID 130031618) is 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one.
What is the SMILES notation for 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The canonical SMILES for 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one is C=C1CC2CCCCC(=O)C2(C)C1.
What is the InChIKey of 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
The InChIKey is NNHBDKIYBIGPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9-7-10-5-3-4-6-11(13)12(10,2)8-9/h10H,1,3-8H2,2H3.
What are the key properties of 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one?
3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 130031618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).