2-Isopropyl-1,4-hexadiene
PubChem CID: 6429324
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| Compound Synonyms | 2-Isopropyl-1,4-hexadiene, (E)-Salvene, Salvene, (E)-6-methyl-5-methylidenehept-2-ene, CHEBI:187185, KKKHJDOOIQCWIL-AATRIKPKSA-N, trans-2-methyl-3-methylenehept-5-ene, 6-Methyl-5-methylene-2-heptene, 9CI, (2E)-6-methyl-5-methylidenehept-2-ene, Q67865675 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C/C=C/CC=C)CC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Present in oil of sage (Salvia officinalis), probably as artifact of decarbonylation of thujanes. 2-Isopropyl-1,4-hexadiene is found in herbs and spices. |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-6-methyl-5-methylidenehept-2-ene |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.8 |
| Superclass | Hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16 |
| Inchi Key | KKKHJDOOIQCWIL-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 6-Methyl-5-methylene-2-heptene, 9CI, Salvene, 6-Methyl-5-methylene-2-heptene, 9ci, (e)-salvene, salvene |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, C=C(C)C |
| Compound Name | 2-Isopropyl-1,4-hexadiene |
| Kingdom | Organic compounds |
| Exact Mass | 124.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 124.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+ |
| Smiles | C/C=C/CC(=C)C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched unsaturated hydrocarbons |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 3. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 5. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 6. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 7. Outgoing r'ship
FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - V - 8. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865