76D
Summary
| Name: | 2,4,6-tri(propan-2-yl)benzoic acid |
| Synonyms: | 2,4,6-triisopropylbenzoic acid |
| Formula: | C16 H24 O2 |
| Formal charge: | 0 |
| Formula weight: | 248.361 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,4,6-tri(propan-2-yl)benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2,4,6-tri(propan-2-yl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18) |
| InChIKey | InChI | 1.03 | ULVHAZFBJJXIDO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C |
| SMILES | CACTVS | 3.385 | CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C |
