Lavandulyl 2-methylbutyrate
PubChem CID: 6429173
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| Compound Synonyms | Lavandulyl 2-methylbutyrate, Lavandulyle 2-methylbutyrate, IBKFLDWCDDVSDC-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 |
| Deep Smiles | CCCC=O)OCCC=C)C))CCC=C)C))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Inchi Key | IBKFLDWCDDVSDC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | lavandulyl 2-methylbutyrate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | Lavandulyl 2-methylbutyrate |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h13-14H,2,4,7-10H2,1,3,5-6H3 |
| Smiles | CCC(C)C(=O)OCC(CCC(=C)C)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<112::aid-ffj786>3.0.co;2-1