Benzene, 2-(1,3-butadienyl)-1,3,5-trimethyl-
PubChem CID: 593890
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| Compound Synonyms | Benzene, 2-(1,3-butadienyl)-1,3,5-trimethyl-, 5732-00-3, 2-buta-1,3-dienyl-1,3,5-trimethylbenzene, 1,3,5-trimethyl-2-(1,3-butadienyl)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 | C1CCCCC1 |
| Deep Smiles | C=CC=CccC)cccc6C)))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-buta-1,3-dienyl-1,3,5-trimethylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YOPHSFAXJIMOIN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-(1,3-butadienyl)-1,3,5-trimethylbenzene |
| Esol Class | Soluble |
| Functional Groups | cC=CC=C |
| Compound Name | Benzene, 2-(1,3-butadienyl)-1,3,5-trimethyl- |
| Exact Mass | 172.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 172.27 |
| 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/C13H16/c1-5-6-7-13-11(3)8-10(2)9-12(13)4/h5-9H,1H2,2-4H3 |
| Smiles | CC1=CC(=C(C(=C1)C)C=CC=C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-012-0417-8