Benzene, (1E,3E)-1,3-hexadienyl-
PubChem CID: 582279
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| Compound Synonyms | Benzene, (1E,3E)-1,3-hexadienyl-, DTXSID60342473, 39491-62-8, phenylhexadiene, DTXCID20293553 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CCC=CC=Ccccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexa-1,3-dienylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DHGJWSRGFMFRLS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | phenylhexadiene |
| Esol Class | Soluble |
| Functional Groups | cC=CC=CC |
| Compound Name | Benzene, (1E,3E)-1,3-hexadienyl- |
| Exact Mass | 158.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 158.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h3-11H,2H2,1H3 |
| Smiles | CCC=CC=CC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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