Basic information
- CAS
501102-39-2- Standard SMILES
CCCCCCOC(=O)c1ccc(I)cc1- InChIKey
GKRXJASBZIAMBE-UHFFFAOYSA-N- Molecular formula
- C13H17IO2
- Average molar mass
- 332.18 g/mol
- Monoisotopic mass
- 332.02733
Names & identifiers
- Preferred name
- Benzoic acid, 4-iodo-, hexyl ester
- IUPAC
- hexyl 4-iodobenzoate
Names & synonyms
hexyl 4-iodobenzoateBenzoic acid, 4-iodo-, hexyl esterNSC309834501102-39-2SCHEMBL23496578DTXSID10316982NSC-309834
Database identifiers
- CAS
501102-39-2- PubChem CID
- 328890
- DTXSID
DTXSID10316982- Nikkaji
- J1.927.084J
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 198
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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