4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID: 118284
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| Compound Synonyms | 4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one, 36151-02-7, Blumenol C, 3-Oxo-7,8-dihydro-.alpha.-ionol, 2-Cyclohexen-1-one, 4-(3-hydroxybutyl)-3,5,5-trimethyl-, EINECS 252-892-8, 60047-19-0, DTXSID90865807, 2-Cyclohexeb-1-one, 4-(3-hydroxybutyl)-3,5,5-trimethyl-, (9R)-9-Hydroxy-4-megastigmen-3-one, NS00058592, 6-(3-hydroxybutyl)-1,1,5-trimethyl-4-cyclohexen-3-one, 4-(3-Hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one #, 2-Cyclohexen-1-one, 4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-, (4R)- |
|---|---|
| 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(ε-) |
| Deep Smiles | CCCCCC=CC=O)CC6C)C)))))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 | 276.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | UEEJDIUOCUCVHN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | blumenol c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CO |
| Compound Name | 4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3 |
| Smiles | CC1=CC(=O)CC(C1CCC(C)O)(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 Allium Ampeloprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18384822 - 2. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7480342