4,8-Dimethyl-2-(propan-2-ylidene)-2,3,3a,4,5,8a-hexahydroazulen-6(1h)-one
Basic information
- CAS
91464-91-4- Standard SMILES
CC1=CC(=O)CC(C)C2CC(=C(C)C)CC12- InChIKey
BVZZQXFBJGQDRK-UHFFFAOYSA-N- Molecular formula
- C15H22O
- Average molar mass
- 218.33 g/mol
- Monoisotopic mass
- 218.16706532
Names & identifiers
- Preferred name
- 4,8-Dimethyl-2-(propan-2-ylidene)-2,3,3a,4,5,8a-hexahydroazulen-6(1h)-one
- IUPAC
- 4,8-dimethyl-2-propan-2-ylidene-1,3,3a,4,5,8a-hexahydroazulen-6-one
Names & synonyms
91464-91-44,8-dimethyl-2-(propan-2-ylidene)-2,3,3a,4,5,8a-hexahydroazulen-6(1h)-oneNSC151940SCHEMBL11123016DTXSID00302576NSC-151940
Database identifiers
- CAS
91464-91-4- PubChem CID
- 289729
- DTXSID
DTXSID00302576
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 369
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Compound notes
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