3-Isopropyl-4-methyl-1-pentyn-3-ol
PubChem CID: 220090
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Isopropyl-4-methyl-1-pentyn-3-ol, 5333-87-9, 4-methyl-3-propan-2-ylpent-1-yn-3-ol, 3-isopropyl-4-methylpent-1-yn-3-ol, DTXSID20277439, NSC2355, MFCD00041603, SCHEMBL234858, DTXCID70228597, NSC 2355, NSC-2355, NSC71444, NSC 71444, NSC-71444, 4-methyl-3-(1-methylethyl)-pent-1-yn-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCC)C))C#C))O))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-3-propan-2-ylpent-1-yn-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Inchi Key | DIFXCBNNWBBNCA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-isopropyl-4-methyl-1-pentyn-3-ol |
| Esol Class | Very soluble |
| Functional Groups | C#CC, CO |
| Compound Name | 3-Isopropyl-4-methyl-1-pentyn-3-ol |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O/c1-6-9(10,7(2)3)8(4)5/h1,7-8,10H,2-5H3 |
| Smiles | CC(C)C(C#C)(C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids, Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:https://doi.org/10.3329/bjsir.v45i2.5721