dimethyl (E,5R)-3-methoxy-4-oxo-5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]hex-2-enedioate
PubChem CID: 162971107
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | dimethyl (E,5R)-3-methoxy-4-oxo-5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]hex-2-enedioate |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C24H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSALQCDYXNDYHC-MTVVTPKMSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.666 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.416 |
| Compound Name | dimethyl (E,5R)-3-methoxy-4-oxo-5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]hex-2-enedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.181285200000001 |
| Inchi | InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3/b8-7-,11-10-,21-19+/t20-/m1/s1 |
| Smiles | CO/C(=C/C(=O)OC)/C(=O)[C@@H](CCCCCCC/C=C\C/C=C\CC=C)C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients