(R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 3-methylbutanoate
PubChem CID: 91694932
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| Compound Synonyms | (R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 3-methylbutanoate, WFRXIBJXHAPSPP-AWEZNQCLSA-N, Butanoic acid, 3-methyl-, (2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl ester, Butanoic acid, 3-methyl-, (2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl ester, Butanoic acid, 3-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 | Acyclic monoterpenoids, Wax monoesters |
| Deep Smiles | CCCC=O)OC[C@@H]C=C)C))CC=CC)C)))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Inchi Key | WFRXIBJXHAPSPP-AWEZNQCLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | lavandulyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | (R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 3-methylbutanoate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-11(2)7-8-14(13(5)6)10-17-15(16)9-12(3)4/h7,12,14H,5,8-10H2,1-4,6H3/t14-/m0/s1 |
| Smiles | CC(C)CC(=O)OC[C@H](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 | Monoterpenoids, 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 Artemisia Roxburghiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698397 - 6. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1722 - 7. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258 - 8. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1435426 - 9. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3145 - 10. Outgoing r'ship
FOUND_INto/from Seseli Libanotis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1722