Lavandulyl isobutanoate
PubChem CID: 91752854
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| Compound Synonyms | Lavandulyl isobutanoate, ZEOZKJMELMMXOU-JYRVWZFOSA-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 | CCC/C=CCC)C))/COC=O)CC)C))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-5-methyl-2-propan-2-ylhex-2-enyl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H26O2 |
| Inchi Key | ZEOZKJMELMMXOU-JYRVWZFOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | lavandulyl isobutanoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, COC(C)=O |
| Compound Name | Lavandulyl isobutanoate |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H26O2/c1-10(2)7-8-13(11(3)4)9-16-14(15)12(5)6/h8,10-12H,7,9H2,1-6H3/b13-8- |
| Smiles | CC(C)C/C=C(/COC(=O)C(C)C)\C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| 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 Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3145