1-Methylcyclohexa-1,3-diene
PubChem CID: 121731
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| Compound Synonyms | 1-Methyl-1,3-cyclohexadiene, 1-Methylcyclohexa-1,3-diene, 1489-56-1, 5,6-Dihydrotoluene, Methylcyclohexadiene, 2,3-Dihydrotoluene, 1,3-Cyclohexadiene, 1-methyl-, 30640-46-1, Cyclohexadiene, methyl-, NZ9H475GT1, EINECS 216-071-8, DTXSID70892095, EINECS 250-269-5, Limediene, FEMA NO. 4311, METHYLCYCLOHEXADIENE-, UNII-NZ9H475GT1, 3h-toluene, Methyl-Cyclohexadiene, 1-methyl-cyclohexa-1,3-diene, 94UK140GDP, DTXCID4030548, DTXSID1051985, FEMA NO. 4311, CHEBI:165805, MFCD01074681, AKOS006275295, SY292105, NS00021114, G61198, METHYL CYCLOHEXADIENE/METHYLENE CYCLOHEXENE, CYCLOHEXADIENE, METHYL-(MIXTURE OF ISOMERS), Q27285120, METHYL CYCLOHEXADIENE AND METHYLENE CYCLOHEXENE MIXTURE, MIXTURE OF METHYL CYCLOHEXADIENE AND METHYLENE CYCLOHEXENE, METHYL CYCLOHEXADIENE AND METHYLENE CYCLOHEXENE MIXTURE [FHFI], 216-071-8, 250-269-5 |
|---|---|
| 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 | C1CCCCC1 |
| Deep Smiles | CC=CC=CCC6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylcyclohexa-1,3-diene |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.1 |
| Superclass | Hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10 |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Inchi Key | QMFJIJFIHIDENY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-Methylcyclohexa-1,3-diene, 1,3-Cyclohexadiene, 1-methyl-, 2,3-Dihydrotoluene, 5,6-Dihydrotoluene, Cyclohexadiene, methyl-, Methyl-cyclohexadiene, Methylcyclohexadiene, 1-methl-1,3-cyclohexadiene, cyclohexadiene 1-methyl-1,3- |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC=CCC1 |
| Compound Name | 1-Methylcyclohexa-1,3-diene |
| Kingdom | Organic compounds |
| Exact Mass | 94.0783 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 94.0783 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 94.15 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3 |
| Smiles | CC1=CC=CCC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched unsaturated hydrocarbons |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211963