2,2,5,6,6-Pentamethylhept-4-en-3-one
Basic information
- CAS
3205-31-0- Standard SMILES
CC(=CC(=O)C(C)(C)C)C(C)(C)C- InChIKey
JDSKGLJSYUSELX-UHFFFAOYSA-N- Molecular formula
- C12H22O
- Average molar mass
- 182.3 g/mol
- Monoisotopic mass
- 182.16706532
Names & identifiers
- Preferred name
- 2,2,5,6,6-Pentamethylhept-4-en-3-one
- IUPAC
- 2,2,5,6,6-pentamethylhept-4-en-3-one
Names & synonyms
2,2,5,6,6-pentamethylhept-4-en-3-one3205-31-02,2,5,6,6-pentamethyl-4-hepten-3-one2,2,5,6,6-PENTAMETHYLHEPTEN-3-ONESCHEMBL1535991DTXSID60310632
Database identifiers
- CAS
3205-31-0- PubChem CID
- 313763
- DTXSID
DTXSID60310632
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
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Compound notes
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