1-(3-Methylbutyl)-2,3,5-trimethylbenzene
PubChem CID: 584289
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| Compound Synonyms | DJVPGVSCTKOSIK-UHFFFAOYSA-N, 1-Isopentyl-2,3,5-trimethylbenzene #, 1-(3-Methylbutyl)-2,3,5-trimethylbenzene |
|---|---|
| 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 | CCCCcccC)ccc6C))C))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,5-trimethyl-3-(3-methylbutyl)benzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DJVPGVSCTKOSIK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-isopentyl-2,3,5-trimethylbenzene |
| Esol Class | Moderately soluble |
| Compound Name | 1-(3-Methylbutyl)-2,3,5-trimethylbenzene |
| Exact Mass | 190.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 190.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22/c1-10(2)6-7-14-9-11(3)8-12(4)13(14)5/h8-10H,6-7H2,1-5H3 |
| Smiles | CC1=CC(=C(C(=C1)CCC(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751