Benzene, (1-methyl-1-propenyl)-, (E)-
PubChem CID: 5354125
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| Compound Synonyms | 768-00-3, Benzene, (1-methyl-1-propenyl)-, (E)-, [(E)-but-2-en-2-yl]benzene, (E)-2-Phenyl-2-butene, (E)-(1-Methyl-1-propenyl)benzene, 2-Butene, 2-phenyl-, (E)-, trans-2-Phenyl-2-butene, Benzene, (1-methyl-1-propen-1-yl)-, (E)-But-2-en-2-ylbenzene, CHEMBL40948, .alpha.,.beta.-Dimethylstyrene, Benzene, ((1E)-1-methyl-1-propenyl)-, 2082-61-3, 2-Butene, 2-phenyl-, trans, BENZENE,(1-METHYL-1-PROPENYL), BENZENE,(1-METHYLl-1-PROPENYL)-,(E)-, E-2-Phenyl-2-buten, starbld0001252, (1-Methyl-propenyl)-benzene, (2E)-2-Buten-2-ylbenzene, (E)-(1-Methylpropenyl)benzene, DTXSID00875937, UGUYQBMBIJFNRM-UHFFFAOYSA-N, UGUYQBMBIJFNRM-YCRREMRBSA-N, Benzene, (1-methyl-1-propenyl)-, BDBM50022804, [(1E)-1-Methyl-1-propenyl]benzene #, AS-86227, 2-Phenyl-2-butene (mixture of cis and trans), EN300-155429 |
|---|---|
| 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 |
| Deep Smiles | C/C=C/cccccc6))))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-but-2-en-2-yl]benzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UGUYQBMBIJFNRM-YCRREMRBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | α,β-dimethylstyrene, α-β-dimethylstyrene |
| Esol Class | Soluble |
| Functional Groups | c/C(C)=C/C |
| Compound Name | Benzene, (1-methyl-1-propenyl)-, (E)- |
| Exact Mass | 132.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 132.2 |
| 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/C10H12/c1-3-9(2)10-7-5-4-6-8-10/h3-8H,1-2H3/b9-3+ |
| Smiles | C/C=C(\C)/C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699900 - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Leonotis Leonurus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697985 - 4. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698084 - 5. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700643