beta-Irone
PubChem CID: 5375215
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| Compound Synonyms | beta-Irone, 79-70-9, 6-Methyl-beta-ionone, 6-Methyl-.beta.-ionone, .beta.-Irone, beta-Irone [MI], W8NW93JQ9H, (+/-)-beta-irone, beta-Ionone, 6-methyl-, UNII-W8NW93JQ9H, 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-, beta-Irone, (+/-)-, .beta.-Ionone, 6-methyl-, 2-Methyl-.beta.-ionone, EINECS 201-220-1, .BETA.-IRONE [MI], 4-(2,5,6,6-Tetramethyl-1-cyclohexenyl)but-3-en-2-one, 4-(2,5,6,6-Tetramethyl-1-cyclohexen-1-yl)-3-buten-2-one, DTXSID70861640, (+/-)-.BETA.-IRONE, .BETA.-IRONE, (+/-)-, 72074-84-1, 4-(2,5,6,6-Tetramehtyl-1-cyclohexenyl)-3-buten-2-one, 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-, (3E)-, BETA-N-METHYLIONONE, 4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one, (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one, 2-Methyl-beta-ionone, (+)-b-Irone, 4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)but-3-en-2-one, SCHEMBL873116, DTXCID70909056, NS00012909, Q27292468, (E)-4-(2,5,6,6-tetramethylcyclohex-1-enyl)but-3-en-2-one, 4-(2,5,6,6-Tetramethyl-1-cyclohexen-1-yl)-3-buten-2-one #, 201-220-1 |
|---|---|
| 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 | Apocarotenoids (β-), Megastigmanes |
| Deep Smiles | CC=O)/C=C/C=CC)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 | 318.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | BGKCUGPVLVNPSG-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | beta-irone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C/C(C)=C(C)C |
| Compound Name | beta-Irone |
| 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/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+ |
| Smiles | CC1CCC(=C(C1(C)C)/C=C/C(=O)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 Viola Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279