4-Isopropenylcyclohexene-1-carboxylic acid
PubChem CID: 2724160
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| Compound Synonyms | 23635-14-5, (S)-(-)-Perillic acid, 4-Isopropenylcyclohexene-1-carboxylic acid, Lopac-P-7083, 1-Cyclohexene-1-carboxylic acid, 4-(1-methylethenyl)-, (4S)-, (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid, (S)-()-Perillic acid, MFCD00062539, (S)-4-(prop-1-en-2-yl)cyclohex-1-enecarboxylic acid, SMR000326722, ST085110, (s)-(-)perillic acid, (S)-(-)-Perillicacid, bmse000698, (S)-( )-Perillic acid, MLS001056534, MLS002153221, CHEMBL1256620, SCHEMBL19341660, (S)-4-(1-Methylethenyl)-1-cyclohexene-1-carboxylic acid, HMS2233M12, (S)-(-)-Perillic acid, 95%, AKOS015894001, CCG-208245, HY-113471A, MLS-0315597, NCGC00015832-01, AS-80731, FP159219, MLS-0315597.P018, CS-0133322, C13419, G77754, (4S)-4-isopropenylcyclohexene-1-carboxylic acid, 4-Isopropenyl-1-cyclohexene-1-carboxylic acid #, (S)-(-)-4-Isopropenyl-1-cyclohexene-1-carboxylic acid, (4S)-4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT210 |
| Xlogp | 2.7 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDSMSBUVCWHORP-MRVPVSSYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.787 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.121 |
| Compound Name | 4-Isopropenylcyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7482640000000003 |
| Inchi | InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1 |
| Smiles | CC(=C)[C@H]1CCC(=CC1)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients