1-Methylcyclohexene
PubChem CID: 11574
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| Compound Synonyms | 1-Methyl-1-cyclohexene, 591-49-1, 1-METHYLCYCLOHEXENE, 1-Methylcyclohex-1-ene, Cyclohexene, 1-methyl-, 1-methyl-cyclohexene, Cyclohexene, methyl-, .alpha.-Methylcyclohexene, methyl-1-cyclohexene, 1335-86-0, alpha-Methylcyclohexene, 2-methylcyclohexene, 2,3,4,5-Tetrahydrotoluene, TE4P8Q2044, EINECS 209-718-0, MFCD00001548, NSC 66539, NSC-66539, AI3-52478, DTXSID3060451, METHYLCYCLOHEXENE, C7H12, EINECS 215-640-8, 1Methyl1cyclohexene, NSC66539, alphaMethylcyclohexene, Cyclohexene, 1methyl, 1-methylcyclohexene-1, ghl.PD_Mitscher_leg0.949, UNII-TE4P8Q2044, 1-Methyl-1-cyclohexene, 97%, DTXCID4042543, CHEBI:229299, AKOS015912507, CS-W004338, SY050145, M0200, NS00034096, EN300-84161, H10759, Q63392428, Z1250167423, 209-718-0 |
|---|---|
| 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 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=CCCCC6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylcyclohexene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTMHWPIWNRWQEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.329 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.785 |
| Synonyms | 1-methylcyclohexene |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | 1-Methylcyclohexene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 96.0939 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0939 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 96.17 |
| 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 |
| Esol | -1.9356726 |
| Inchi | InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 |
| Smiles | CC1=CCCCC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700955