Benzene, (1-methoxy-4-methyl-3-pentenyl)-
PubChem CID: 578115
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| Compound Synonyms | UYDTXTQIRSMCDZ-UHFFFAOYSA-N, (1-Methoxy-4-methyl-3-pentenyl)benzene #, Benzene, (1-methoxy-4-methyl-3-pentenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COCcccccc6))))))CC=CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-methoxy-4-methylpent-3-enyl)benzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UYDTXTQIRSMCDZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (1-methoxy-4-methyl-3-pentenyl)benzene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Benzene, (1-methoxy-4-methyl-3-pentenyl)- |
| Exact Mass | 190.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 190.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O/c1-11(2)9-10-13(14-3)12-7-5-4-6-8-12/h4-9,13H,10H2,1-3H3 |
| Smiles | CC(=CCC(C1=CC=CC=C1)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211