Propyl 2-methylbutanoate
PubChem CID: 162239
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| Compound Synonyms | Propyl 2-methylbutanoate, Propyl 2-methylbutyrate, 37064-20-3, Butanoic acid, 2-methyl-, propyl ester, 2-Methyl-1-propylbutyrate, n-Propyl 2-methyl butyrate, EINECS 253-329-9, AI3-33621, N-Propyl-2-Methyl Butyrate, Propyl-2-methylbutyrate, 2-Methylbutyric Acid Propyl Ester, MFCD00085211, propyl-2-methylbutanoat, Propyl 2-methylbutanoic acid, SCHEMBL805650, DTXSID90865847, Propyl 2-methylbutanoate, AldrichCPR, AKOS009166026, BS-23799, CS-0199413, NS00056660, P1809, D92159, 253-329-9 |
|---|---|
| Ghose Rule | False |
| 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 | CCCOC=O)CCC))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.4 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZFQMSDUSOTCJC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.078 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.971 |
| Synonyms | propyl 2-methylbutanoate, propyl2-methylbutyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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 | -1.9224268000000002 |
| Inchi | InChI=1S/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3 |
| Smiles | CCCOC(=O)C(C)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 Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070204 - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 4. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895210