4-Methyl-1,4-heptadiene
PubChem CID: 5362810
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| Compound Synonyms | 4-Methyl-1,4-heptadiene, (4E)-4-methylhepta-1,4-diene, 13857-55-1, (4E)-4-Methyl-1,4-heptadiene, 1,4-Heptadiene, 4-methyl-, CHEBI:229275, NZXFAMRCCGUQGQ-BQYQJAHWSA-N, DTXSID101015851, (4E)-4-Methyl-1,4-heptadiene #, AKOS006275389 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.2 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-4-methylhepta-1,4-diene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C8H14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZXFAMRCCGUQGQ-BQYQJAHWSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 4-Methyl-1,4-heptadiene |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4861400000000002 |
| Inchi | InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4,7H,1,5-6H2,2-3H3/b8-7+ |
| Smiles | CC/C=C(\C)/CC=C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients