2-Pentanoylbenzoic acid
PubChem CID: 5315165
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-pentanoylbenzoic acid, 550-37-8, Ligusticumic acid, o-Valerylbenzoic acid, 2-Valerylbenzoic acid, Benzoic acid, o-valeryl-, DTXSID50415685, Benzoic acid, 2-(1-oxopentyl)-, n-Valerophenone-O-carboxylic acid, 2-pentanoylbenzoate, SCHEMBL4932617, DTXCID20366534, 2-(alpha-n-pentanonyl)benzoic acid, DB-081439 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-pentanoylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C12H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWAMOIJQDQZLRX-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.994 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.707 |
| Compound Name | 2-Pentanoylbenzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.340144599999999 |
| Inchi | InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15) |
| Smiles | CCCCC(=O)C1=CC=CC=C1C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythroxylum Novogranatense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all