4-(4-Pentylbicyclo[2.2.2]octan-1-yl)phenyl octanoate
Basic information
- CAS
89027-42-9- Standard SMILES
CCCCCCCC(=O)Oc1ccc(C23CCC(CCCCC)(CC2)CC3)cc1- InChIKey
ZILHSXIHFZNDPX-UHFFFAOYSA-N- Molecular formula
- C27H42O2
- Average molar mass
- 398.6 g/mol
- Monoisotopic mass
- 398.31848058
Names & identifiers
- Preferred name
- 4-(4-Pentylbicyclo[2.2.2]octan-1-yl)phenyl octanoate
- IUPAC
- [4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl] octanoate
Names & synonyms
89027-42-9SCHEMBL85198884-(4-Pentylbicyclo[2.2.2]octan-1-yl)phenyl octanoateDTXSID00712136Octanoic acid 4-(4-pentyl-bicyclo[2.2.2]oct-1-yl)-phenyl ester
Database identifiers
- CAS
89027-42-9- PubChem CID
- 54548792
- DTXSID
DTXSID00712136
Properties
Computed structural properties
- XLogP
- 10.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 464
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Related reactions
0 records
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Compound notes
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