PWH
Summary
| Name: | 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Formula: | C14 H16 O4 |
| Formal charge: | 0 |
| Formula weight: | 248.274 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| OpenEye OEToolkits | 1.7.6 | 3-methylbut-2-enyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC\C=C(/C)C)\C=C\c1cc(O)c(O)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+ |
| InChIKey | InChI | 1.03 | TTYOHMFLCXENHR-GQCTYLIASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1 |
| SMILES | CACTVS | 3.385 | CC(C)=CCOC(=O)C=Cc1ccc(O)c(O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=CCOC(=O)/C=C/c1ccc(c(c1)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=CCOC(=O)C=Cc1ccc(c(c1)O)O)C |
