2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
PubChem CID: 520295
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| Compound Synonyms | 9-Hydroxy-5-megastigmen-4-one, Dihydro-3-oxo-.beta.-ionol, 27185-79-1, SCHEMBL11375248, KNHUHSLRIKTCIY-UHFFFAOYSA-N, 2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-, 4-Oxo-7,8-dihydro-.beta.-ionol, NS00113869, 3-(3-Hydroxybutyl)-2,4,4-trimethyl-2-cyclohexen-1-one #, 4-(2,6,6-Trimethyl-3-oxo-cyclohex-1-en-1-yl)but-3-en-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | CCCCC=CC)C=O)CCC6C)C)))))))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | KNHUHSLRIKTCIY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-oxo-7,8-dihydro-β-ionol |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CO |
| Compound Name | 2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl- |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| 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/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3 |
| Smiles | CC1=C(C(CCC1=O)(C)C)CCC(C)O |
| 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 Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1114532 - 2. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:ISBN:9788172362461