Capsiconiate
PubChem CID: 17754707
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| Compound Synonyms | capsiconiate, 946572-73-2, [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-8-methylnon-6-enoate, coniferyl (e)-8-methyl-6-nonenoate, 8-methyl-6E-nonenoicacid3-(4-hydroxy-3-methoxyphenyl)-2E-propen-1-ylester, Capsiconiic acid, ((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl) (E)-8-methylnon-6-enoate, Capsiconiate(solution), DA-51574, HY-111038, CS-0034021, (E)-3-(4-Hydroxy-3-methoxyphenyl)allyl (E)-8-methylnon-6-enoate, 8-methyl-6E-nonenoic acid 3-(4-hydroxy-3-methoxyphenyl)-2E-propen-1-yl ester |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-8-methylnon-6-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEWSMOFWZCBFSU-OAMUUVBCSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.189 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.564 |
| Compound Name | Capsiconiate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.699128 |
| Inchi | InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ |
| Smiles | CC(C)/C=C/CCCCC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients