4-[10-Oxo-geranyloxyl]-5-methylcoumarin
PubChem CID: 163184475
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| Compound Synonyms | 4-[10-Oxo-geranyloxyl]-5-methylcoumarin, 4-(10-Oxo-geranyloxyl)-5-methylcoumarin, (2Z)-6-methyl-2-(2-(5-methyl-2-oxochromen-4-yl)oxyethylidene)hept-5-enal, (2Z)-6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]hept-5-enal, 115531-82-3 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]hept-5-enal |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSHREDUFRCIMIY-YBEGLDIGSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.671 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.765 |
| Compound Name | 4-[10-Oxo-geranyloxyl]-5-methylcoumarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5747637333333335 |
| Inchi | InChI=1S/C20H22O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12-13H,4,8,11H2,1-3H3/b16-10- |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(/CCC=C(C)C)\C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients