3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
PubChem CID: 592057
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| Compound Synonyms | 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one, 74233-41-3, EINECS 277-784-8, GSTVTHMQXVKNQF-UHFFFAOYSA-, DTXSID70995712, 3-Oxo-7,8-dihydro-.alpha.-ionone, BS-1364, NS00060559, EN300-19461967, 3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one, 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxobutyl)-, 3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one #, 4-(3-keto-butyl)-3,5,5-trimethyl-cyclohex-2-en-1-on, InChI=1/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | CC=O)CCCC=CC=O)CC6C)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | GSTVTHMQXVKNQF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-oxo-7,8-dihydro-α-ionone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(C)=O |
| Compound Name | 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 |
| Smiles | CC1=CC(=O)CC(C1CCC(=O)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700043