5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)-
PubChem CID: 591903
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| Compound Synonyms | 5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)-, HITJMBNQXYSOGU-UHFFFAOYSA-N, DS-016976, 5-Isopropyl-6-methyl-5-hepten-3-yn-2-ol #, 6-methyl-5-(1-methylethyl)-5-hepten-3-yn-2-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 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCC#CC=CC)C))CC)C)))))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-5-propan-2-ylhept-5-en-3-yn-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O |
| Inchi Key | HITJMBNQXYSOGU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 5-isopropyl-6-methyl-5-hepten-3-yn-2-ol |
| Esol Class | Soluble |
| Functional Groups | CC#CC(C)=C(C)C, CO |
| Compound Name | 5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)- |
| Exact Mass | 166.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 166.26 |
| 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/C11H18O/c1-8(2)11(9(3)4)7-6-10(5)12/h8,10,12H,1-5H3 |
| Smiles | CC(C)C(=C(C)C)C#CC(C)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 Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923