Butanediol
PubChem CID: 165788
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| Compound Synonyms | butanediol, butane-1,1-diol, 25265-75-2, TMS4MGA0H4, DTXSID7074745, UNII-TMS4MGA0H4, butane diol, starbld0029295, DTXCID8037255, CHEBI:52684, 99801-86-2, NS00113659, 607-675-6 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 26.7 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butane-1,1-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C4H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDQSJQSWAWPGKG-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.399 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.24 |
| Compound Name | Butanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 90.0681 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 90.0681 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 90.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5061564 |
| Inchi | InChI=1S/C4H10O2/c1-2-3-4(5)6/h4-6H,2-3H2,1H3 |
| Smiles | CCCC(O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients