| Phytochemical Name : 2-Pentanoylbenzoic acid |
| PCNDIDOT0659 |
| Pubchem CID : 5315165 |
| Molecular formula: C12H14O3 |
| Canonical SMILES : CCCCC(=O)C1=CC=CC=C1C(=O)O |
Synonymes : 2-pentanoylbenzoic acid|550-37-8|Ligusticumic acid|o-Valerylbenzoic acid|2-Valerylbenzoic acid|n-Valerophenone-O-carboxylic acid|2-PENTANOYLBENZOICACID|Benzoic acid, o-valeryl-|SCHEMBL4932617|DTXSID50415685|Benzoic acid, 2-(1-oxopentyl)-|2-(alpha-n-pentanonyl)benzoic acid|FT-0725570 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.860 |
| Log Po/w (XLOGP3) : 2.180 |
| Log Po/w (WLOGP) : 2.760 |
| Log Po/w (MLOGP) : 2.160 |
| Log Po/w (SILICOS-IT) : 2.660 |
| Consensus Log Po/w : 2.320 |