(5E)-3,3,5-Trimethyl-1,5-heptadiene
PubChem CID: 5365899
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| Compound Synonyms | (5E)-3,3,5-Trimethyl-1,5-heptadiene # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | C/C=C/CCC=C))C)C)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-3,3,5-trimethylhepta-1,5-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18 |
| Inchi Key | LYSNVLBVPTUPMT-RMKNXTFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3,3,5-trimethyl-1, 5-heptadiene, 3,3,5-trimethyl-1,5-heptadiene, 3,3,5-trimethylhept-1,5-diene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=CC |
| Compound Name | (5E)-3,3,5-Trimethyl-1,5-heptadiene |
| Exact Mass | 138.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 138.25 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18/c1-6-9(3)8-10(4,5)7-2/h6-7H,2,8H2,1,3-5H3/b9-6+ |
| Smiles | C/C=C(\C)/CC(C)(C)C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Nardus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1144 - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128