Hydrate citronellol
PubChem CID: 74069754
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| Compound Synonyms | hydrate citronellol, SCHEMBL17688817 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OCCCCCC=CC)C)))))C.O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-en-1-ol, hydrate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H22O2 |
| Inchi Key | ZTCSAUQQZDQMKR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cytronellol hydrate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, O |
| Compound Name | Hydrate citronellol |
| Exact Mass | 174.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 174.28 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O.H2O/c1-9(2)5-4-6-10(3)7-8-11, /h5,10-11H,4,6-8H2,1-3H3, 1H2 |
| Smiles | CC(CCC=C(C)C)CCO.O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678