2-Methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-ol
PubChem CID: 569166
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| Compound Synonyms | 2-Methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | OCC=CCC=CC)CCCC6C)C)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | WQRBKVJYXWPIHN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-methyl-4-(2,6,6-trimethyl-cyclohex-1-enyl)but-2-en-1-ol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | 2-Methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-ol |
| Exact Mass | 208.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 208.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,15H,5-6,8-10H2,1-4H3 |
| Smiles | CC1=C(C(CCC1)(C)C)CC=C(C)CO |
| 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 Torilis Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831575