Basic information
- CAS
66775-62-0- Standard SMILES
COc1cc(C)c(SC/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C- InChIKey
VSJJROZCMFBYIC-NMUURGLUSA-N- Molecular formula
- C20H26O3S
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.16026586
Names & identifiers
- Preferred name
- 2,4,6-Octatrienoic acid, 8-((4-methoxy-2,3,6-trimethylphenyl)thio)-3,7-dimethyl-, (E,E,E)-
- IUPAC
- (2E,4E,6E)-8-(4-methoxy-2,3,6-trimethylphenyl)sulfanyl-3,7-dimethylocta-2,4,6-trienoic acid
Names & synonyms
Ro 21-66672,4,6-Octatrienoic acid, 8-((4-methoxy-2,3,6-trimethylphenyl)thio)-3,7-dimethyl-, (E,E,E)-66775-62-0SCHEMBL9007236
Database identifiers
- CAS
66775-62-0- PubChem CID
- 6439744
- Nikkaji
- J448.295F
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 507
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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