(3Z,7Z)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one
PubChem CID: 5317571
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| Compound Synonyms | (3Z,7Z)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one, 3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-,(3E,7E)-, CHEMBL3309453, cis,trans-Germacrone, 3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (E,E)-, Germacra-3,7(11),9-trien-6-one, (E,E)-, SCHEMBL6387694, SCHEMBL16058370, (3E,7E)-3,7-DIMETHYL-10-(PROPAN-2-YLIDENE)CYCLODECA-3,7-DIEN-1-ONE, CAULGCQHVOVVRN-SVGXSMIJSA-N, BDBM50046528, AKOS015904260, BS-42457, DA-51930, 3,7-Dimethyl-10-(1-methylethylidene)-3,7-cyclodecadien-1-one, (trans,trans)- |
|---|---|
| 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 | CC1CCCCCCCCC1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/CC=CC)C))C=O)C/C=CCC%10)))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z,7Z)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CC=CCCC=CCC1=O |
| Inchi Key | CAULGCQHVOVVRN-SVGXSMIJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (e,e)-germacrone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC(=O)C(C)=C(C)C |
| Compound Name | (3Z,7Z)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8-,13-7- |
| Smiles | C/C/1=C/CC(=C(C)C)C(=O)C/C(=C\CC1)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eugenia Uniflora (Plant) Rel Props:Reference:ISBN:9788172362300