Undecyl 2-methylpropanoate
PubChem CID: 229716
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| Compound Synonyms | undecyl 2-methylpropanoate, Undecyl isobutyrate, 5458-40-2, WE(11:0/3:0(2Me)), NSC23556, Isobuttersaureundecylester, SCHEMBL21448747, DTXSID60281954, CHEBI:196016, LMFA07010680, NSC-23556 |
|---|---|
| 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 | CCCCCCCCCCCOC=O)CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | undecyl 2-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H30O2 |
| Inchi Key | ZINZKLWPDCKZJA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | undecyl isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Undecyl 2-methylpropanoate |
| Exact Mass | 242.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-17-15(16)14(2)3/h14H,4-13H2,1-3H3 |
| Smiles | CCCCCCCCCCCOC(=O)C(C)C |
| 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 Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593