4-(1,2,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one
PubChem CID: 5371122
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| Compound Synonyms | 6-Methyl-.alpha.-(E)-ionone, MOLZHSROFREFLG-CSKARUKUSA-N, NS00113912, 3-Buten-2-one, 4-(1,2,6,6-tetramethyl-2-cyclohexen-1-yl)-, 4-(1,2,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one |
|---|---|
| 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 | Megastigmanes |
| Deep Smiles | CC=O)/C=C/CC)C=CCCC6C)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(1,2,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | MOLZHSROFREFLG-CSKARUKUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 6-methyl-α-(e)-ionone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, CC=C(C)C |
| Compound Name | 4-(1,2,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| 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/C14H22O/c1-11-7-6-9-13(3,4)14(11,5)10-8-12(2)15/h7-8,10H,6,9H2,1-5H3/b10-8+ |
| Smiles | CC1=CCCC(C1(C)/C=C/C(=O)C)(C)C |
| 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 Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1773