5-Methylhexyl 2-methylbutanoate
PubChem CID: 18757719
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| Compound Synonyms | Isoheptyl 2-methylbutyrate, SCHEMBL7218963, 5-Methylhexyl 2-methylbutanoate, NSALWSUXLYVZBR-UHFFFAOYSA-N, Butanoic acid, 2-methyl-, 5-methylhexyl ester |
|---|---|
| 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 | CCCC=O)OCCCCCC)C))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methylhexyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSALWSUXLYVZBR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.18 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.151 |
| Synonyms | isoheptyl 2-methylbutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 5-Methylhexyl 2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| 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 | -3.1369963999999992 |
| Inchi | InChI=1S/C12H24O2/c1-5-11(4)12(13)14-9-7-6-8-10(2)3/h10-11H,5-9H2,1-4H3 |
| Smiles | CCC(C)C(=O)OCCCCC(C)C |
| 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 Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all