(1S,2E,5E,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
PubChem CID: 9917092
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2E,5E,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFNRZJMOPKJSEP-GOOUEOIKSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.566 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.574 |
| Compound Name | (1S,2E,5E,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.3621396 |
| Inchi | InChI=1S/C20H30O2/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-21)20(19)14-22/h7-8,10,13-14,17,19-20H,5-6,9,11-12H2,1-4H3/b16-8+,18-10-/t17-,19+,20-/m1/s1 |
| Smiles | C/C/1=C\C/C=C(\[C@H]([C@@H](CC1)[C@H](C)CCC=C(C)C)C=O)/C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients