4,7-Nonadiene-1,6-dione, 1-(3-furanyl)-4,8-dimethyl-, (Z)-
PubChem CID: 91982685
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| Compound Synonyms | 22SDP4G75U, 1,6-Di-oxoisodendrolasin,(Z)-, 1,6-Dioxoisodendrolasin, (Z)-, UNII-22SDP4G75U, 92448-65-2, 4,7-Nonadiene-1,6-dione, 1-(3-furanyl)-4,8-dimethyl-, (Z)-, (4Z)-1-(3-Furyl)-4,8-dimethyl-nona-4,7-diene-1,6-dione, (4Z)-1-(FURAN-3-YL)-4,8-DIMETHYLNONA-4,7-DIENE-1,6-DIONE, (Z)-1-(Furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione |
|---|---|
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPECSJWVNSQYFV-XFXZXTDPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.387 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.264 |
| Compound Name | 4,7-Nonadiene-1,6-dione, 1-(3-furanyl)-4,8-dimethyl-, (Z)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1359527555555555 |
| Inchi | InChI=1S/C15H18O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-10H,4-5H2,1-3H3/b12-9- |
| Smiles | CC(=CC(=O)/C=C(/C)\CCC(=O)C1=COC=C1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients