Benzene, 1,1'-(2-pentene-1,5-diyl)bis-
PubChem CID: 5368485
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| Compound Synonyms | Benzene, 1,1'-(2-pentene-1,5-diyl)bis-, JGOZVYDIWQEWAS-FPYGCLRLSA-N, [(3E)-5-Phenyl-3-pentenyl]benzene # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Deep Smiles | cccccc6))CC/C=C/Ccccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-5-phenylpent-2-enyl]benzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H18 |
| Scaffold Graph Node Bond Level | C(=CCc1ccccc1)CCc1ccccc1 |
| Inchi Key | JGOZVYDIWQEWAS-FPYGCLRLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1,5-diphenyl-2-pentene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C |
| Compound Name | Benzene, 1,1'-(2-pentene-1,5-diyl)bis- |
| Exact Mass | 222.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 222.32 |
| 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/C17H18/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17/h1-8,10-13H,9,14-15H2/b8-3+ |
| Smiles | C1=CC=C(C=C1)CC/C=C/CC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699008