1,3-Cyclohexadiene, 2-methyl-5-(1-methylethenyl)-
PubChem CID: 527424
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| Compound Synonyms | 1,5,8-p-Menthatriene, p-mentha-1,5,8-triene, 21195-59-5, 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethenyl)-, 2-methyl-5-prop-1-en-2-ylcyclohexa-1,3-diene, Re.: Scifinder, p-menth-1,5,8-triene, DTXSID30335796, NJLNIOKPXKKALD-UHFFFAOYSA-N, 5-isopropenyl-2-methyl-1,3-cyclohexadiene, 2-Methyl-5-(prop-1-en-2-yl)cyclohexa-1,3-diene |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | CC=CCCC=C6))C=C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-prop-1-en-2-ylcyclohexa-1,3-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJLNIOKPXKKALD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.477 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.498 |
| Synonyms | 1,5,8-p-menthatriene, p-mentha-1,5,8-triene, p-menthα-1,5,8-triene, ρ-mentha-1,4,5-triene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=CCCC=C1 |
| Compound Name | 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 134.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6914764 |
| Inchi | InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-6,10H,1,7H2,2-3H3 |
| Smiles | CC1=CCC(C=C1)C(=C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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