2,6-Dimethylnaphthalene
PubChem CID: 11387
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| Compound Synonyms | 2,6-DIMETHYLNAPHTHALENE, 581-42-0, Naphthalene, 2,6-dimethyl-, 2,6-DMN, 2,6-Dimethyl-naphthalene, 76U29QW3FM, DTXSID0029187, CHEBI:34251, EINECS 209-464-0, C12H12, C14330, MFCD00004120, NSC 36852, NSC-36852, AI3-01876, CHEMBL194983, DTXCID309187, 96789-56-9, Dimethylnaphthalene (mixture of isomers), J45.113D, UNII-76U29QW3FM, Naphthalene, 2,6-dimethyl-, 2,6-Dimethylnaphthalene, NSC 36852, Naphthalene, dimethyl, Naphthalene,dimethyl-, Naphthalene, 2,6-(or 2,7)-dimethyl-, 2.6-dimethylnaphthalene, 2,6-dimethyl-naphtalene, Naphthalene, 2,6dimethyl, BIDD:ER0559, 2,6-Dimethylnaphthalene, 99%, DTXSID7025130, CHEBI:48853, DTXCID001323300, NSC36852, Tox21_200260, BDBM50159257, STL507993, AKOS015842594, CS-W017996, FD30070, FD59814, NCGC00248581-01, NCGC00248581-02, NCGC00257814-01, CAS-581-42-0, LS-14057, DB-047460, A8250, D0751, NS00007634, Q2250787, F0001-1516, Dimethylnaphthalene (technical) 10 microg/mL in Cyclohexane, 209-464-0, 249-241-5 |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Deep Smiles | Ccccccc6)cccc6)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Naphthalenes |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P11509, P20852, P10275 |
| Iupac Name | 2,6-dimethylnaphthalene |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208, NPT240 |
| Xlogp | 4.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGYNBBAUIYTWBF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.92 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.869 |
| Synonyms | 2,6-DMN, 2,6-Dimethylnaphthalene picrate, 2,6-Dimethylnaphthalene ion (1-), 2,6-dimethyl-naphthalene, 2,6-dimethylnaphthalene |
| Esol Class | Moderately soluble |
| Compound Name | 2,6-Dimethylnaphthalene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.140580266666666 |
| Inchi | InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3 |
| Smiles | CC1=CC2=C(C=C1)C=C(C=C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 3. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279