Lavandulyl 2-methyl butanoate
PubChem CID: 91746482
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| Compound Synonyms | Lavandulyl 2-methyl butanoate, WKOIIBFHNHYDRV-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 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCC=O)OCCC=C)CC)))CC=CC)C))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-but-1-en-2-yl-5-methylhex-4-enyl) 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H28O2 |
| Inchi Key | WKOIIBFHNHYDRV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | lavandulyl 2-methyl butanoate, lavandulyl-2-methyl butanoate |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Lavandulyl 2-methyl butanoate |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| 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/C16H28O2/c1-7-13(5)15(10-9-12(3)4)11-18-16(17)14(6)8-2/h9,14-15H,5,7-8,10-11H2,1-4,6H3 |
| Smiles | CCC(C)C(=O)OCC(CC=C(C)C)C(=C)CC |
| 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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 2. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 5. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1574 - 6. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1435426