Lavandulyl isobutyrate
PubChem CID: 527270
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| Compound Synonyms | Lavandulyl isobutyrate, SCHEMBL23923660, HPBLXFPAJRUZKY-UHFFFAOYSA-N, Q67880162, (R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl isobutyrate, Propanoic acid, 2-methyl-, (2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl ester, Propanoic acid, 2-methyl-, (2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl ester, Propanoic acid, 2-methyl-, 5-methyl-2-(1-methylethenyl)-4-hexenyl ester, (R)- |
|---|---|
| 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 | CC=CCCC=C)C))COC=O)CC)C))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O2 |
| Inchi Key | HPBLXFPAJRUZKY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | lavandulyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Lavandulyl isobutyrate |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| 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 |
| Inchi | InChI=1S/C14H24O2/c1-10(2)7-8-13(11(3)4)9-16-14(15)12(5)6/h7,12-13H,3,8-9H2,1-2,4-6H3 |
| Smiles | CC(C)C(=O)OCC(CC=C(C)C)C(=C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 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 - 2. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699761