1,4,6-Trimethylnaphthalene
PubChem CID: 16479
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| Compound Synonyms | 1,4,6-TRIMETHYLNAPHTHALENE, 2131-42-2, Naphthalene, 1,4,6-trimethyl-, QZR768DQFJ, UNII-QZR768DQFJ, NSC-91460, DTXSID10175576, EINECS 218-357-8, NSC 91460, NSC91460, 1,6-Trimethylnaphthalene, Naphthalene,4,6-trimethyl-, NCIOpen2_001374, DTXCID4098067, AKOS006273911, NS00026840, Q27287578, 218-357-8 |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | Ccccccc6)cC)ccc6C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,6-trimethylnaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Inchi Key | VGKRZAKNKJAKDN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,4,6-trimethyl naphthalene |
| Esol Class | Moderately soluble |
| Compound Name | 1,4,6-Trimethylnaphthalene |
| Exact Mass | 170.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 170.25 |
| 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/C13H14/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4-8H,1-3H3 |
| Smiles | CC1=CC2=C(C=CC(=C2C=C1)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001