2-Butyne-1,4-diol
PubChem CID: 8066
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Butyne-1,4-diol, 110-65-6, But-2-yne-1,4-diol, Butynediol, 1,4-Dihydroxy-2-butyne, 1,4-BUTYNEDIOL, Bis(hydroxymethyl)acetylene, 2-Butynediol, 2-Butin-1,4-diol, 1,4-Butinodiol, Butynediol-1,4, 1,4-Butynediol (VAN), Butynediol-1,4 [French], 1,4-Butinodiol [Spanish], 1,4-Dimethoxyacetylene, DTXSID4021921, HSDB 2004, NSC 834, UNII-AXH202FPQM, EINECS 203-788-6, 2-Butin-1,4-diol [Czechoslovakia], UN2716, BRN 1071237, CHEBI:16413, 2-butyn-1,4-diol, AI3-61467, NSC-834, 1,2-Dimethoxyacetylene, AXH202FPQM, DTXCID901921, 1,4-BUTYNEDIOL [HSDB], EC 203-788-6, 4-01-00-02687 (Beilstein Handbook Reference), UN 2716, Butynediol-1,4 (French), Agrisynth B3D, 1,4-Butinodiol (Spanish), 2-Butin-1,4-diol (Czechoslovakia), CAS-110-65-6, 2-Butin-1,4-diol [Czech], But-2-in-1,4-diol, butindiol, butynediols, 2Butynediol, 1,4Butinodiol, 1,4Butynediol, Butynediol1,4, 2Butyne1,4diol, But2yne1,4diol, 2Butin1,4diol, MFCD00002915, 1,4Dihydroxy2butyne, 2-butyne-l,4-diol, but-2-yne-1,4diol, 1,4Butynediol (VAN), 1,4Dihydroxy-2-butyne, 2-butyne-1,4-di-ol, 2-Butyne-1, 4-diol, WLN: Q2UU2Q, 1,4-BUTYNE GLYCOL, 1,2-Dihydroxydimethylacetylene, NSC834, 2-Butyne-1,4-diol, 99%, CHEMBL3187551, CHEBI:22970, Tox21_201284, Tox21_302875, STL185542, AKOS000118736, NCGC00249014-01, NCGC00256535-01, NCGC00258836-01, 1,4-Butynediol [UN2716] [Poison], B0749, NS00009569, EN300-19323, Butynediol 1,4-Butynediol 2-Butyne-1,4-diol, C02497, E78871, Q209328, F0001-0223, 1,4-Butynediol, 1,4-Dihydroxy-2-butyne, 2-Butynediol, Bis(hydroxymethyl)acetylene, Butynediol, NSC 834 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCC#CCO |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | but-2-yne-1,4-diol |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H6O2 |
| Inchi Key | DLDJFQGPPSQZKI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,4-Dihydroxy-2-butyne, 1,4-Dimethoxyacetylene, Bis(hydroxymethyl)acetylene, 1,4-Butynediol, 2-Butin-1,4-diol, 2-Butyne-1,4-diol, 2-butyne-1,4-diol |
| Esol Class | Highly soluble |
| Functional Groups | CC#CC, CO |
| Compound Name | 2-Butyne-1,4-diol |
| Kingdom | Organic compounds |
| Exact Mass | 86.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 86.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 |
| Smiles | C(C#CCO)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Primary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232609