2-Fluoro-4-pentylphenyl (trans,trans)-4a(2)-pentyl[1,1a(2)-bicyclohexyl]-4-carboxylate
Basic information
- CAS
116903-35-6- Standard SMILES
CCCCCc1ccc(OC(=O)C2CCC(C3CCC(CCCCC)CC3)CC2)c(F)c1- InChIKey
SJYRXZMGCBAQAL-UHFFFAOYSA-N- Molecular formula
- C29H45FO2
- Average molar mass
- 444.7 g/mol
- Monoisotopic mass
- 444.34035884
Overview
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Names & identifiers
- Preferred name
- 2-Fluoro-4-pentylphenyl (trans,trans)-4a(2)-pentyl[1,1a(2)-bicyclohexyl]-4-carboxylate
- IUPAC
- (2-fluoro-4-pentylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
Names & synonyms
SCHEMBL7900547SCHEMBL7900550SCHEMBL7900554SJYRXZMGCBAQAL-MVBYDDMTSA-NSJYRXZMGCBAQAL-UHFFFAOYSA-NDTXSID9011338792-Fluoro-4-pentylphenyl (1r,1's,4r,4'r)-4'-pentyl[1,1'-bi(cyclohexane)]-4-carboxylate2-Fluoro-4-pentylphenyl (trans,trans)-4a(2)-pentyl[1,1a(2)-bicyclohexyl]-4-carboxylate116903-35-6
Database identifiers
- CAS
116903-35-6- PubChem CID
- 15664141
- DTXSID
DTXSID901133879
Properties
Computed structural properties
- XLogP
- 11.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 12
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 519
Related reactions
0 records
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Compound notes
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