2,5-Dimethyl-1,6-heptadiene
PubChem CID: 534896
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| Compound Synonyms | 2,5-Dimethyl-1,6-heptadiene, 2,5-dimethylhepta-1,6-diene, 1,6-Heptadiene, 2,5-dimethyl-, QDURDEDFGSDOQY-UHFFFAOYSA-N, 2,5-Dimethyl-1,6-heptadiene # |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethylhepta-1,6-diene |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C9H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDURDEDFGSDOQY-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.949 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.742 |
| Compound Name | 2,5-Dimethyl-1,6-heptadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 124.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8221074 |
| Inchi | InChI=1S/C9H16/c1-5-9(4)7-6-8(2)3/h5,9H,1-2,6-7H2,3-4H3 |
| Smiles | CC(CCC(=C)C)C=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients