p-Cumate
PubChem CID: 3417835
Connections displayed (default: 10).
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| Compound Synonyms | p-Cumate, 4-isopropylbenzoate, 4-propan-2-ylbenzoate, 4-(propan-2-yl)benzoate, 4-(1-methylethyl)benzoate, CHEBI:25822, c0378, Q27109893 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-propan-2-ylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C10H11O2- |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKMXAIVXVKGGFM-UHFFFAOYSA-M |
| Fcsp3 | 0.3 |
| Logs | -3.24 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.359 |
| Compound Name | p-Cumate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 163.076 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 163.076 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 163.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8303151999999994 |
| Inchi | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1 |
| Smiles | CC(C)C1=CC=C(C=C1)C(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Source_db:cmaup_ingredients