3,5-DIMETHYL-1-HEXYN-3-OL
General Information
| Mainterm | 3,5-DIMETHYL-1-HEXYN-3-OL |
| CAS Reg.No.(or other ID) | 107-54-0 |
| Regnum |
175.320 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61018 |
| IUPAC Name | 3,5-dimethylhex-1-yn-3-ol |
| InChI | InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3 |
| InChI Key | NECRQCBKTGZNMH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(C)(C#C)O |
| Molecular Formula | C8H14O |
| Wikipedia | 3,5-dimethyl-1-hexyn-3-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.199 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 129.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A D U S A g A A C A A A A A g B A G A A A A A g A A A A A A A A A A A A A A A A A A A I A A A A A Q A A E A A A A A A A A A A A M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 126.104 |
| Exact Mass | 126.104 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Ynones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ynone - Tertiary alcohol - Acetylide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H). |
From ClassyFire