4-methyl-1-[(E)-6-methylhept-3-en-2-yl]cyclohexene
PubChem CID: 101316466
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| 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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CCC/C=C/CC=CCCCC6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1-[(E)-6-methylhept-3-en-2-yl]cyclohexene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | AOTOEKFIRGUTMJ-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | gratissimene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC=C(C)C |
| Compound Name | 4-methyl-1-[(E)-6-methylhept-3-en-2-yl]cyclohexene |
| Exact Mass | 206.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 206.37 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5,7,10,12-14H,6,8-9,11H2,1-4H3/b7-5+ |
| Smiles | CC1CCC(=CC1)C(C)/C=C/CC(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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