2-Heptanone, 6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]-
PubChem CID: 584541
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| Compound Synonyms | 2-Heptanone, 6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]-, GMBJCJXDGAGJEN-UHFFFAOYSA-N, 6-Methyl-6-(3'-methyl-3'-isopropenylcycloprop-1'-en-1'-yl)-heptan-2-one, 6-Methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]-2-heptanone, 6-(3-Isopropenyl-3-methyl-1-cyclopropen-1-yl)-6-methyl-2-heptanone # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Deep Smiles | CC=O)CCCCC=CC3C)C=C)C)))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-6-(3-methyl-3-prop-1-en-2-ylcyclopropen-1-yl)heptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC1 |
| Inchi Key | GMBJCJXDGAGJEN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-heptanone,6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]- |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CC1=CC1 |
| Compound Name | 2-Heptanone, 6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]- |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-11(2)15(6)10-13(15)14(4,5)9-7-8-12(3)16/h10H,1,7-9H2,2-6H3 |
| Smiles | CC(=C)C1(C=C1C(C)(C)CCCC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751