Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-
Basic information
- CAS
114502-66-8- Standard SMILES
COC(=O)c1ccccc1N=CC[C@@H](C)CCCC(C)(C)O- InChIKey
BFBPISPWJZMWJN-AWEZNQCLSA-N- Molecular formula
- C18H27NO3
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.19909372
Names & identifiers
- Preferred name
- Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-
- IUPAC
- methyl 2-[[(3S)-7-hydroxy-3,7-dimethyloctylidene]amino]benzoate
Names & synonyms
Aurantiol, (S)-AB679B36WNUNII-AB679B36WNBenzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl ester, (S)-114502-66-8
Database identifiers
- CAS
114502-66-8- PubChem CID
- 16070751
- UNII
- AB679B36WN
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 365
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Compound notes
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