28K
Summary
| Name: | (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid |
| Formula: | C7 H10 O4 |
| Formal charge: | 0 |
| Formula weight: | 158.152 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid |
| OpenEye OEToolkits | 1.7.6 | (E)-3-[(2S)-2-[(1S)-1-oxidanylethyl]oxiran-2-yl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C\C1(OC1)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C7H10O4/c1-5(8)7(4-11-7)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)/b3-2+/t5?,7-/m0/s1 |
| InChIKey | InChI | 1.03 | CNIDXLQTSZGEDS-CKNBPPIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[C]1(CO1)C=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]([C@@]1(CO1)/C=C/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C1(CO1)C=CC(=O)O)O |
