(E)-nuciferal
PubChem CID: 6429176
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| Compound Synonyms | (E)-nuciferal, IZFSDKNXOMAAQL-MKMNVTDBSA-N, Q67865668 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | O=C/C=C/CCCCcccccc6))C))))))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Toluenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-7-(4-methylphenyl)hept-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IZFSDKNXOMAAQL-MKMNVTDBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (e)-nuciferal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C=O |
| Compound Name | (E)-nuciferal |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| 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/C15H20O/c1-13-8-10-15(11-9-13)7-5-3-4-6-14(2)12-16/h6,8-12H,3-5,7H2,1-2H3/b14-6+ |
| Smiles | CC1=CC=C(C=C1)CCCC/C=C(\C)/C=O |
| 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