2-Hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexanone
PubChem CID: 5363147
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| Compound Synonyms | UGZKYQOKFFIKII-VOTSOKGWSA-N, 2-Hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexanone, 2-Hydroxy-2,4,4-trimethyl-3-[(1E)-3-methyl-1,3-butadienyl]cyclohexanone # |
|---|---|
| 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 |
| Deep Smiles | CC=C)/C=C/CCC)C)CCC=O)C6C)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | UGZKYQOKFFIKII-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl) cyclohexanone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C=C/C, CC(C)=O, CO |
| Compound Name | 2-Hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexanone |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O2/c1-10(2)6-7-11-13(3,4)9-8-12(15)14(11,5)16/h6-7,11,16H,1,8-9H2,2-5H3/b7-6+ |
| Smiles | CC(=C)/C=C/C1C(CCC(=O)C1(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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965