Pentamethylbenzene
PubChem CID: 12784
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| Compound Synonyms | PENTAMETHYLBENZENE, 1,2,3,4,5-Pentamethylbenzene, 700-12-9, Benzene, pentamethyl-, Pentamethylbenzol, Benzene, 1,2,3,4,5-pentamethyl-, H6JLD3AI98, NSC 1889, NSC-1889, EINECS 211-837-8, MFCD00008522, UNII-H6JLD3AI98, DTXSID6061024, CHEBI:38998, pentamethylenebenzene, Benzene, pentamethyl, Pentamethylbenzene, 98%, 1,3,4,5-Pentamethylbenzene, 1,2,3,4,5Pentamethylbenzene, CHEMBL5316190, DTXCID8046614, NSC1889, 1,2,3,4,5-pentamethyl-benzene, Benzene, 1,2,3,4,5pentamethyl, AAA70012, AKOS000121593, CS-W010978, CS-17338, DB-074240, NS00022713, P0043, EN300-21222, Q424944, F0001-1815, Z104494472, 211-837-8, Benzene, 1,2,3,4,5-pentamethyl- benzene,pentamethyl- pentamethyl-benzen 1,2,3,4,5-PENTAMETHYLBENZENE Pentamethyl phenyl, Benzene, 1,2,3,4,5-pentamethyl-, Benzene, pentamethyl- (8CI,9CI), 1,2,3,4,5-Pentamethylbenzene, NSC 1889, Pentamethylbenzene |
|---|---|
| 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 | CcccC)ccc6C))C))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,4,5-pentamethylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BEZDDPMMPIDMGJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pentamethylbenzene |
| Esol Class | Moderately soluble |
| Compound Name | Pentamethylbenzene |
| Exact Mass | 148.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 148.24 |
| 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/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3 |
| Smiles | CC1=CC(=C(C(=C1C)C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165