4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID: 3015541
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| Compound Synonyms | 31162-45-5, 4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol, EINECS 250-494-9, 3-hydroxy-7,8-didehydro-.beta.-ionol, 5-Megastigmen-7-yne-3,9-diol, SCHEMBL9793387, DTXSID10953250, NS00050666, 4-(4-hydroxy-2,6,6-trimethylcyclohex-1-enyl)but-3-yn-2-ol, 4-(3-HYDROXYBUT-1-YN-1-YL)-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Description | 5-megastigmen-7-yne-3,9-diol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 5-megastigmen-7-yne-3,9-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-megastigmen-7-yne-3,9-diol can be found in common grape, which makes 5-megastigmen-7-yne-3,9-diol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Alcohols and polyols |
| Molecular Formula | C13H20O2 |
| Inchi Key | PJYBCOAMCYWPHQ-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-Hydroxy-7,8-didehydro-b-ionol, 5-Megastigmen-7-yne-3,9-diol |
| Compound Name | 4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol |
| Kingdom | Organic compounds |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 |
| Smiles | CC1=C(C(CC(C1)O)(C)C)C#CC(C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Secondary alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all