(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one
PubChem CID: 5318635
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| Compound Synonyms | (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one, 6,10-dimethyl-9-methylene-5E-undecen-2-one, (E)-6,10-dimethyl-9-methylideneundec-5-en-2-one, 6,10-dimethyl-9-methylene-undec-5E-en-2-one, 64854-44-0, (E)-9-Isopropyl-6-methyl-5,9-decadiene-2-one, CHEBI:171807, LMPR0103030001 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CC/C=C/CCC=C)CC)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Costus root oil (Saussurea lappa). (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one is found in herbs and spices. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-6,10-dimethyl-9-methylideneundec-5-en-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVHYGHSXSIDTDI-KPKJPENVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.93 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.776 |
| Synonyms | (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one, (e)-9-isopropyl-6-methyl-5,9-decadiene-2-one |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C, CC(C)=O |
| Compound Name | (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 208.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3346389999999997 |
| Inchi | InChI=1S/C14H24O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h7,11H,4,6,8-10H2,1-3,5H3/b12-7+ |
| Smiles | CC(C)C(=C)CC/C(=C/CCC(=O)C)/C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all