alpha-Pentylbenzeneacetic acid
Basic information
- CAS
5558-47-4- Standard SMILES
CCCCCC(C(=O)O)c1ccccc1- InChIKey
LHDANYVMYMTDHJ-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- alpha-Pentylbenzeneacetic acid
- IUPAC
- 2-phenylheptanoic acid
Names & synonyms
5558-47-4RefChem:1076552alpha-Pentylbenzeneacetic acid2-Phenylheptanoic acidBenzeneacetic acid, alpha-pentyl-HEPTANOIC ACID, 2-PHENYL-SCHEMBL1911433SCHEMBL2519498SCHEMBL10906153DTXSID90970920AKOS014766932
Database identifiers
- CAS
5558-47-4- PubChem CID
- 21717
- DTXSID
DTXSID90970920- Nikkaji
- J817.738D
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 183
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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