2,3-Dimethyl-1,4-hexadiene
PubChem CID: 5368910
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| Compound Synonyms | (4E)-2,3-dimethylhexa-1,4-diene, 2,3-DIMETHYL-1,4-HEXADIENE, 18669-52-8, DTXSID901311186, 1,4-Hexadiene, 2,3-dimethyl-, CHEBI:87530, QGDVKFLWAVKNAA-AATRIKPKSA-N, DTXCID401741009, (4E)-2,3-Dimethyl-1,4-hexadiene, (4E)-2,3-Dimethyl-1,4-hexadiene #, Q27159701 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-2,3-dimethylhexa-1,4-diene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C8H14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGDVKFLWAVKNAA-AATRIKPKSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2,3-Dimethyl-1,4-hexadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 110.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 110.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 110.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.48914 |
| Inchi | InChI=1S/C8H14/c1-5-6-8(4)7(2)3/h5-6,8H,2H2,1,3-4H3/b6-5+ |
| Smiles | C/C=C/C(C)C(=C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients