3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-5-carbaldehyde
PubChem CID: 54714263
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| Compound Synonyms | 54963-36-9, DB-314954, 3-[(E)-3,7-dimethyl-2,6-octadienyl ]-4-hydroxy-2-oxo-2h-1-benzopyran-5-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASBKVAWLDVJWDU-GXDHUFHOSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.948 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.551 |
| Compound Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-5-carbaldehyde |
| 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 | -4.333814133333334 |
| Inchi | InChI=1S/C20H22O4/c1-13(2)6-4-7-14(3)10-11-16-19(22)18-15(12-21)8-5-9-17(18)24-20(16)23/h5-6,8-10,12,22H,4,7,11H2,1-3H3/b14-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=CC=C2OC1=O)C=O)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients