Methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)propanoate
PubChem CID: 92132500
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)propanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYJKDFBQDFZXCX-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.654498 |
| Inchi | InChI=1S/C12H20O2/c1-9-5-7-10(8-6-9)12(2,3)11(13)14-4/h5,10H,6-8H2,1-4H3 |
| Smiles | CC1=CCC(CC1)C(C)(C)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients