2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
PubChem CID: 11291664
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| Compound Synonyms | SCHEMBL1230196 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.7 |
| Molecular Formula | C23H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYLFTJMQPWWDCW-MHWRWJLKSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.574 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.997 |
| Compound Name | 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.085676244444445 |
| Inchi | InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+ |
| Smiles | CC1=CC2=C(C=CC(O2)(C)CC/C=C(\C)/CCC=C(C)C)C(=C1C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients