CID 45085201
Basic information
- CAS
519002-37-0- Standard SMILES
C/C=C/C[C@H](C)C(C)=O- InChIKey
DPBATJOWXABPDN-KPJROHGDSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
Names & identifiers
- Preferred name
- CID 45085201
- IUPAC
- (E,3S)-3-methylhept-5-en-2-one
- English name
- 5-Hepten-2-one, 3-methyl-, (3S,5E)- (9CI)
- Molecular formula
- C8H14O
- Molecular weight
- 126.19616
Names & synonyms
5-Hepten-2-one, 3-methyl-, (3S,5E)- (9CI)
Database identifiers
- CAS
519002-37-0
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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