(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl propionate
PubChem CID: 6431104
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| Compound Synonyms | farnesyl propionate, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl propionate, WE(12:3(2E,6E,10E)(3Me,7Me,11Me)/3:0), (E,E)-farnesyl propanoate, (e,e)-farnesol propionate, SCHEMBL3089610, CHEBI:180162, XFACLYNWBJYMCK-IUBLYSDUSA-N, [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate, LMFA07010541, Q65225352, (2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trienyl propionate, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-propanoate, (2E,6E)-, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, propanoate, (2E,6E)- |
|---|---|
| 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=O)OC/C=C/CC/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O2 |
| Inchi Key | XFACLYNWBJYMCK-IUBLYSDUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | (e,e)-farnesyl propionate+ |
| 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 propionate |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| 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/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ |
| Smiles | CCC(=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 | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701181