HH4
Summary
| Name: | 4-(4-tert-butylphenyl)-4-oxobutanoic acid |
| Formula: | C14 H18 O3 |
| Formal charge: | 0 |
| Formula weight: | 234.291 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(4-tert-butylphenyl)-4-oxobutanoic acid |
| OpenEye OEToolkits | 2.0.6 | 4-(4-~{tert}-butylphenyl)-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17) |
| InChIKey | InChI | 1.03 | XJHBTHNAMOUNRQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O |
