2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)-
PubChem CID: 6435040
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| Compound Synonyms | Isoamyl geranate, 68133-73-3, EINECS 268-700-0, 2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)-, 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate, (E)-3,7-Dimethyl-2,6-octadienoic acid isopentyl ester, DTXSID00887176, 2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (E)-, 2,6-OCTADIENOIC ACID, 3,7-DIMETHYL-, ISOPENTYL ESTER, (E)-, Iso-amyl geranyl, 3-Methylbutyl (E)-3,7-dimethylocta-2,6-dienoate, SCHEMBL3505297, DTXCID50910226, NS00012657 |
|---|---|
| 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 |
| Deep Smiles | CCCCOC=O)/C=C/CCC=CC)C)))))C)))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Inchi Key | UYYJNVGFCCTXSK-SDNWHVSQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | isoamyl geranate |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(=O)/C=C(/C)C |
| Compound Name | 2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)- |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+ |
| Smiles | CC(C)CCOC(=O)/C=C(\C)/CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ixora Finlaysoniana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1029990