(E)-Nuciferyl acetate
PubChem CID: 6428427
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| Compound Synonyms | (E)-Nuciferyl acetate, n-Nuciferyl acetate, BWLPFSJVSUPCNH-UHFFFAOYSA-N, BWLPFSJVSUPCNH-VIZOYTHASA-N, Q67865669 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=O)OC/C=C/CCCCcccccc6))C))))))))))/C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 286.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-2-methyl-7-(4-methylphenyl)hept-2-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H24O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BWLPFSJVSUPCNH-VIZOYTHASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | (e)-nuciferyl acetate, n-nuciferyl acetate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O |
| Compound Name | (E)-Nuciferyl acetate |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| 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/C17H24O2/c1-14-9-11-17(12-10-14)8-6-4-5-7-15(2)13-19-16(3)18/h7,9-12H,4-6,8,13H2,1-3H3/b15-7+ |
| Smiles | CC1=CC=C(C=C1)CCCC/C=C(\C)/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<15::aid-ffj777>3.0.co;2-m