6,8-Nonadien-2-one, 6-methyl-5-(1-methylethylidene)-
PubChem CID: 5370832
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| Compound Synonyms | 6,8-Nonadien-2-one, 6-methyl-5-(1-methylethylidene)-, (6E)-6-methyl-5-propan-2-ylidenenona-6,8-dien-2-one, CHEBI:229415, KUZCXMAGIONJAL-YRNVUSSQSA-N, (6E)-6-Methyl-5-(1-methylethylidene)-6,8-nonadien-2-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=C/C=C/C=CC)C))CCC=O)C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E)-6-methyl-5-propan-2-ylidenenona-6,8-dien-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Inchi Key | KUZCXMAGIONJAL-YRNVUSSQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6,8-nonadien-2-one,6-methyl-5-(1-methylethylidene) |
| Esol Class | Soluble |
| Functional Groups | C=C/C=C(C)C(C)=C(C)C, CC(C)=O |
| Compound Name | 6,8-Nonadien-2-one, 6-methyl-5-(1-methylethylidene)- |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O/c1-6-7-11(4)13(10(2)3)9-8-12(5)14/h6-7H,1,8-9H2,2-5H3/b11-7+ |
| Smiles | CC(=C(CCC(=O)C)/C(=C/C=C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1362998