Pentyl 2-methylbutyrate
PubChem CID: 107059
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| Compound Synonyms | AMYL-2-METHYLBUTYRATE, 68039-26-9, Pentyl 2-methylbutyrate, Pentyl 2-methylbutanoate, Amyl 2-methylbutyrate, Butanoic acid, 2-methyl-, pentyl ester, n-Amyl 2-methylbutyrate, n-Amyl 2-methylbutanoate, EINECS 268-244-2, N-Amyl 2-methyl butyrate, DTXSID50867443, MFCD00129713, amyl 2-methyl butyrate, Pentyl-2-methylbutanoat, Pentyl 2-methylbutanoate #, Pentyl 2-methylbutyric acid, SCHEMBL2418446, DTXCID30815629, Butanoic acid,2-methyl-,pentyl ester, AKOS006239757, BS-49056, CS-0454821, NS00063708, E79269, 268-244-2 |
|---|---|
| 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 | CCCCCOC=O)CCC))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHNBXPIJLXBHMF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -5.858 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.451 |
| Synonyms | amyl 2-methylbutyrate, pentyl 2-methylbutanoate, pentyl 2-methylbutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Pentyl 2-methylbutyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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 | -2.5313616 |
| Inchi | InChI=1S/C10H20O2/c1-4-6-7-8-12-10(11)9(3)5-2/h9H,4-8H2,1-3H3 |
| Smiles | CCCCCOC(=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 Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all