3,4-Didehydro-beta-ionol
PubChem CID: 6428792
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| Compound Synonyms | 3,4-didehydro-.beta.-ionol, dehydro-.beta.-ionol, 3,4-Dydehydro .beta.-ionol, SJICFWRZYCWFOK-BQYQJAHWSA-N, '(E)-4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-3-buten-2-ol' |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | CC/C=C/C=CC)C=CCC6C)C)))))))))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Inchi Key | SJICFWRZYCWFOK-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dehydro-β-ionol |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C1=C(C)C=CCC1, CO |
| Compound Name | 3,4-Didehydro-beta-ionol |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| 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/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+ |
| Smiles | CC1=C(C(CC=C1)(C)C)/C=C/C(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172361150