(E)-3,7,11-trimethyldodeca-6,10-dien-1-yl acetate
PubChem CID: 91694871
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| Compound Synonyms | 2,3-Dihydro farnesyl acetate, IAKSWXAQVICMSZ-XNTDXEJSSA-N, DL-2,3-Dihydro-6-trans-farnesol acetate, (E)-3,7,11-trimethyldodeca-6,10-dien-1-yl acetate, 6,10-Dodecadien-1-ol, 3,7,11-trimethyl-, acetate, (6E)-, 6,10-Dodecadien-1-ol, 3,7,11-trimethyl-, acetate, (E)-, 6,10-Dodecadien-1-ol, 3,7,11-trimethyl-, 1-acetate, (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 | Acyclic monoterpenoids, Farnesane sesquiterpenoids |
| Deep Smiles | CCCCOC=O)C)))))CC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6E)-3,7,11-trimethyldodeca-6,10-dienyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H30O2 |
| Inchi Key | IAKSWXAQVICMSZ-XNTDXEJSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | (e)-2,3dihydrofarnesyi acetate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | (E)-3,7,11-trimethyldodeca-6,10-dien-1-yl acetate |
| Exact Mass | 266.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H30O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,16H,6-7,9,11-13H2,1-5H3/b15-10+ |
| Smiles | CC(CC/C=C(\C)/CCC=C(C)C)CCOC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701181