2,5,5-Trimethyl-1,6-heptadiene
PubChem CID: 534952
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| Compound Synonyms | 2,5,5-Trimethyl-1,6-heptadiene, 1,6-Heptadiene, 2,5,5-trimethyl-, 62238-28-2, IFNFARVJUNNPDT-UHFFFAOYSA-N, 2,5,5-Trimethyl-1,6-heptadiene #, DB-302423 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,5-trimethylhepta-1,6-diene |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C10H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFNFARVJUNNPDT-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.717 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.016 |
| Compound Name | 2,5,5-Trimethyl-1,6-heptadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 138.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2555747999999998 |
| Inchi | InChI=1S/C10H18/c1-6-10(4,5)8-7-9(2)3/h6H,1-2,7-8H2,3-5H3 |
| Smiles | CC(=C)CCC(C)(C)C=C |
| Nring | 1.0 |
| 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