Basic information
- CAS
219948-37-5- Standard SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@H](CO)OC(C)=O- InChIKey
ZAIRPZJGPNIHRZ-RHNLGMIQSA-N- Molecular formula
- C23H40O4
- Average molar mass
- 380.6 g/mol
- Monoisotopic mass
- 380.29265975
Overview
Isopersin is a long-chain primary fatty alcohol that is henicosan-1-ol which carries an acetoxy group at position 2, keto group at position 4, and two double bonds at positions 12 and 15. It is a ketone, an acetate ester and a long-chain primary fatty alcohol.
Names & identifiers
- Preferred name
- 12,15-Heneicosadien-4-one, 2-(acetyloxy)-1-hydroxy-, (2R,12Z,15Z)-
- IUPAC
- [(2R,12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate
- English name
- 12,15-Heneicosadien-4-one, 2-(acetyloxy)-1-hydroxy-, (2R,12Z,15Z)-
- Molecular formula
- C23H40O4
- Molecular weight
- 380.56
Names & synonyms
isopersin219948-37-512,15-Heneicosadien-4-one, 2-(acetyloxy)-1-hydroxy-, (2R,12Z,15Z)-616T05300EUNII-616T05300E(2R,12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl acetateorb3141992CHEBI:142264DTXSID801179509[(2R,12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetateTN11592Q27263303
Show more names
(2R,12Z,15Z)-2-(Acetyloxy)-1-hydroxy-12,15-heneicosadien-4-one
Database identifiers
- CAS
219948-37-5- PubChem CID
- 10691218
- DTXSID
DTXSID801179509- ChEMBL
CHEMBL465394- ChEBI
CHEBI:142264- UNII
- 616T05300E
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 19
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 504.5 · 504.5±50.0 °C(Predicted)
- Density
- 0.966 · 0.966±0.06 g/cm3(Predicted)
- pka
- 14.02 · 14.02±0.10(Predicted)
- FDA UNII
- 616 T05300E · 616T05300E
Chemistry & industry
Suppliers1 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Additional notes
DefinitionChEBI: Isopersin is a long-chain primary fatty alcohol that is henicosan-1-ol which carries an acetoxy group at position 2, keto group at position 4, and two double bonds at positions 12 and 15. It is a long-chain primary fatty alcohol, an acetate ester and a ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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