(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate
PubChem CID: 56935989
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| Compound Synonyms | (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate, WE(12:3(2E,6E,10E)(3Me,7Me,11Me)/5:0), farnesyl valerate, (2E,6E)-Farnesyl pentanoate, WLNFGKOLWOXXAF-XYAZGONESA-N, LMFA07010544, Q65225357, (2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trienyl pentanoate, Pentanoic acid, (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl ester, Pentanoic acid, 3,7,11-trimethyl-2,6,10-dodecatrienyl ester, (E,E)- |
|---|---|
| Ghose Rule | False |
| 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 | CCCCC=O)OC/C=C/CC/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] pentanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O2 |
| Inchi Key | WLNFGKOLWOXXAF-XYAZGONESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | farnesyl valerate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O2/c1-6-7-14-20(21)22-16-15-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,15H,6-9,11,13-14,16H2,1-5H3/b18-12+,19-15+ |
| Smiles | CCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070203