1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate
PubChem CID: 94042
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| Compound Synonyms | 58425-36-8, 3,7,11,15-tetramethylhexadec-1-en-3-yl acetate, 1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate, Isophytol, acetate, EINECS 261-243-8, DTXSID00973967, DB-259242, NS00053088 |
|---|---|
| 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 | Phytane diterpenoids |
| Deep Smiles | C=CCOC=O)C)))CCCCCCCCCCCCC)C)))))C)))))C)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7,11,15-tetramethylhexadec-1-en-3-yl acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H42O2 |
| Inchi Key | GKWIQRXSJFOVGL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | isophytyl acetate |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | 1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate |
| Exact Mass | 338.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 338.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H42O2/c1-8-22(7,24-21(6)23)17-11-16-20(5)15-10-14-19(4)13-9-12-18(2)3/h8,18-20H,1,9-17H2,2-7H3 |
| Smiles | CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9780387706375