RKY
Summary
| Name: | 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid |
| Formula: | C13 H14 O5 |
| Formal charge: | 0 |
| Formula weight: | 250.247 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(C(CCC(O)=O)=O)cc2c1OCCCO2 |
| InChI | InChI | 1.03 | InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16) |
| InChIKey | InChI | 1.03 | RQYNFIARXFWNDM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCC(=O)c1ccc2OCCCOc2c1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCC(=O)c1ccc2OCCCOc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)CCC(=O)O)OCCCO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)CCC(=O)O)OCCCO2 |
