2-Methylheptyl propanoate
PubChem CID: 6428912
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| Compound Synonyms | 2-methylheptyl propanoate, SCHEMBL6295939, USOFNPBSEVMXHD-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCOC=O)CC)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylheptyl propanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USOFNPBSEVMXHD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.682 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.786 |
| Synonyms | 2-methylheptyl propanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Methylheptyl propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9240289999999995 |
| Inchi | InChI=1S/C11H22O2/c1-4-6-7-8-10(3)9-13-11(12)5-2/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCC(C)COC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Reference: