3,8-Dimethyl-4,6-decadiyne-3,8-diol
PubChem CID: 138787
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| Compound Synonyms | 3,8-Dimethyl-4,6-decadiyne-3,8-diol, 6626-33-1, 3,8-dimethyldeca-4,6-diyne-3,8-diol, 4,6-Decadiyne-3,8-diol,3,8-dimethyl-, 4,6-Decadiyne-3,8-diol, 3,8-dimethyl-, NSC59849, 3,8-DIMETHYL-4,6-DECADIYN-3,8-DIOL, SCHEMBL11111398, CHEBI:87340, DTXSID00984775, GLWDRGVPXZBLDS-UHFFFAOYSA-N, NSC 59849, NSC-59849, AKOS001585060, 3,8-dimethyl-4,6-decadi-yne-3,8-diol, EU-0000146, SR-01000389353, SR-01000389353-1, Q27159543 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dimethyldeca-4,6-diyne-3,8-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GLWDRGVPXZBLDS-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3,8-Dimethyl-4,6-decadiyne-3,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8889988 |
| Inchi | InChI=1S/C12H18O2/c1-5-11(3,13)9-7-8-10-12(4,14)6-2/h13-14H,5-6H2,1-4H3 |
| Smiles | CCC(C)(C#CC#CC(C)(CC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients