Solanone
PubChem CID: 6451337
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| Compound Synonyms | Solanone, 1937-54-8, 6,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (5S,6E)-, UNII-233MY0C8V7, 233MY0C8V7, (5S,6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one, SOLANONE [MI], L-(+)-2-methyl-5-isopropyl-1,3-nonadien-8-one, (5S,6E)-8-Methyl-5-(1-methylethyl)-6,8-nonadien-2-one, 6,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (S-(E))-, (S,E)-5-Isopropyl-8-methylnona-6,8-dien-2-one, SCHEMBL322675, DTXSID201025643, FS167653, NS00124456, Q10861391, (5S,6E)-8-methyl-5-(propan-2-yl)nona-6,8-dien-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 | CC=O)CC[C@H]CC)C))/C=C/C=C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S,6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQDRXUSSKFWCFA-CFNZNRNTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.196 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.365 |
| Synonyms | (+)-solanone, solanone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C=C/C, CC(C)=O |
| Compound Name | Solanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9986715999999998 |
| Inchi | InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m0/s1 |
| Smiles | CC(C)[C@H](CCC(=O)C)/C=C/C(=C)C |
| Nring | 0.0 |
| 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 Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all