Basic information
- CAS
92956-52-0- Standard SMILES
CCCCC#CC(O)(C(=O)ON1CCC(C)CC1)c1ccccc1- InChIKey
VYJJFRWIBSDKFH-UHFFFAOYSA-N- Molecular formula
- C20H27NO3
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.19909372
Names & identifiers
- Preferred name
- 3-Octynoic acid, 2-hydroxy-2-phenyl-, 1-methyl-4-piperidyl ester
- IUPAC
- (4-methylpiperidin-1-yl) 2-hydroxy-2-phenyloct-3-ynoate
- English name
- 3-Octynoic Acid
- Molecular formula
- C8H12O2
- Molecular weight
- 140.17968
Names & synonyms
92956-52-03-OCTYNOIC ACID, 2-HYDROXY-2-PHENYL-, 1-METHYL-4-PIPERIDYL ESTER1-Methyl-4-piperidyl phenyl(1-hexynyl)glycolatealpha-(3-Methyl-1-hexynyl)mandelic acid 1-methyl-4-piperidyl esterRefChem:281428DTXSID209188304-Methylpiperidin-1-yl 2-hydroxy-2-phenyloct-3-ynoate1-[(4-Methylpiperidin-1-yl)oxy]-1-oxo-2-phenyloct-3-yn-2-ol3-Octynoic Acid
Database identifiers
- CAS
92956-52-0- PubChem CID
- 56508
- DTXSID
DTXSID20918830
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 464
Physicochemical properties
- Melting point
- 18 °C · 18°C
- Boiling point
- 290.64 °C · 290.64°C (rough estimate)
- Density
- 1.045 · 1.0450 (rough estimate)
- refractive index
- 1.4577 · 1.4577
Chemistry & industry
Suppliers1 total
OCEAN TRADING CORPORATION[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…