Madolin M
PubChem CID: 91864496
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| Compound Synonyms | Madolin M, (-)-Madolin M, UNII-7Z19871297, 7Z19871297, 1,5,9-Cyclododecatriene-1-carboxaldehyde, 3-methoxy-5,9-dimethyl-, (1Z,3R,5E,9E)-, 265319-52-6, Q27269038, (1Z,3R,5E,9E)-3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1Z,3R,5E,9E)-3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJHOIWKUIZAKAD-KCKWWBMPSA-N |
| Fcsp3 | 0.5625 |
| Logs | -4.369 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.388 |
| Compound Name | Madolin M |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.8732691999999997 |
| Inchi | InChI=1S/C16H24O2/c1-13-6-4-8-14(2)10-16(18-3)11-15(12-17)9-5-7-13/h7-8,11-12,16H,4-6,9-10H2,1-3H3/b13-7+,14-8+,15-11-/t16-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H](C/C(=C/CC1)/C)OC)/C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients