Basic information
- CAS
27959-79-1- Standard SMILES
CCCCCCOC(=O)C[C@H]1C[C@H](C(=O)OCCCCCC)C1(C)C- InChIKey
LQWWBUISXKONLQ-QZTJIDSGSA-N- Molecular formula
- C21H38O4
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.27700969
Names & identifiers
- Preferred name
- 3-(Hexoxycarbonylmethyl)-2, hexyl ester
- IUPAC
- trans-hexyl (1S,3R)-3-(2-hexoxy-2-oxoethyl)-2,2-dimethylcyclobutane-1-carboxylate
Names & synonyms
27959-79-1NSC2394Pinic acid, Dihexyl ester3-(HEXOXYCARBONYLMETHYL)-2, HEXYL ESTERDTXSID201034010NSC-2394
Database identifiers
- CAS
27959-79-1- PubChem CID
- 220111
- DTXSID
DTXSID201034010
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 15
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 403
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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