3-methyl-4-[(E,3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
PubChem CID: 162868972
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-methyl-4-[(E,3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIPVGWJYWLNXKC-SBDDDAINSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.174 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.989 |
| Compound Name | 3-methyl-4-[(E,3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4262964 |
| Inchi | InChI=1S/C15H20O3/c1-10(2)13(6-5-12(4)16)7-8-14-11(3)9-18-15(14)17/h7-8,13H,1,5-6,9H2,2-4H3/b8-7+/t13-/m1/s1 |
| Smiles | CC1=C(C(=O)OC1)/C=C/[C@@H](CCC(=O)C)C(=C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients