4-Methyl-3-cyclohexenol
PubChem CID: 12882493
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| Compound Synonyms | 4-Methyl-3-cyclohexenol, SCHEMBL1660540, SHRVHWWZRZPZFL-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| 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 | Germacrane sesquiterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | OCCCC=CC6))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylcyclohex-3-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | SHRVHWWZRZPZFL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-cyclohexen-1-ol,4 methyl |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 4-Methyl-3-cyclohexenol |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| 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/C7H12O/c1-6-2-4-7(8)5-3-6/h2,7-8H,3-5H2,1H3 |
| Smiles | CC1=CCC(CC1)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975