2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, methyl ester, cis
PubChem CID: 6431041
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| Compound Synonyms | 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, methyl ester, cis, KLXHCGFNNUQTEY-WAYWQWQTSA-N |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLXHCGFNNUQTEY-WAYWQWQTSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.471 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.25 |
| Compound Name | 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, methyl ester, cis |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.558815866666666 |
| Inchi | InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5- |
| Smiles | COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients