4-Anisoyl-3-(1,2,2-trimethylcyclopentane carboxylic acid)
PubChem CID: 196225
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| Compound Synonyms | 4-Anisoyl-3-(1,2,2-trimethylcyclopentane carboxylic acid), 82801-37-4, para-Anisoyl-3-(1,2,2-trimethyl-cyclopentane carboxylic acid), PATC, Cyclopentanecarboxylic acid, 3-(4-methoxybenzoyl)-1,2,2-trimethyl-, labeled with carbon-14, cis-(+-)-, MLS001868631, CHEMBL1553259, DTXSID301002907, HMS2204I04, NCGC00247401-01, SMR001227263, 3-(4-METHOXYBENZOYL)-1,2,2-TRIMETHYLCYCLOPENTANE-1-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O95149, P83916, Q13148 |
| Iupac Name | (1S,3R)-3-(4-methoxybenzoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZMUCLZEZUFWDA-SUMWQHHRSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.12 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.006 |
| Compound Name | 4-Anisoyl-3-(1,2,2-trimethylcyclopentane carboxylic acid) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5469543714285714 |
| Inchi | InChI=1S/C17H22O4/c1-16(2)13(9-10-17(16,3)15(19)20)14(18)11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,19,20)/t13-,17+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H](C1(C)C)C(=O)C2=CC=C(C=C2)OC)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Eriocarpa (Plant) Rel Props:Source_db:npass_chem_all