Basic information
- CAS
32455-57-5- Standard SMILES
CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC- InChIKey
HHJWXDLVAWJDHE-AHCGYPATSA-N- Molecular formula
- C60H110O9
- Average molar mass
- 975.5 g/mol
- Monoisotopic mass
- 974.81498508
Names & identifiers
- Preferred name
- 9-Octadecenoic acid, 12-hydroxy-, 2-ethyl-2-[[[(9E,12R)-12-hydroxy-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester, (9E,9a(2)E,12R,12a(2)R)-
- IUPAC
- 2,2-bis[[(E,12R)-12-hydroxyoctadec-9-enoyl]oxymethyl]butyl (E,12R)-12-hydroxyoctadec-9-enoate
Names & synonyms
DTXSID9011012069-Octadecenoic acid, 12-hydroxy-, 2-ethyl-2-[[[(9E,12R)-12-hydroxy-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester, (9E,9a(2)E,12R,12a(2)R)-
Database identifiers
- CAS
32455-57-5- PubChem CID
- 165366552
- DTXSID
DTXSID901101206
Properties
Computed structural properties
- XLogP
- 18.8
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 55
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,100
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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