S3B
Summary
Name: | 3-methyl-2-(propanoyloxy)benzoic acid |
Formula: | C11 H12 O4 |
Formal charge: | 0 |
Formula weight: | 208.211 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 3-methyl-2-(propanoyloxy)benzoic acid |
OpenEye OEToolkits | 1.5.0 | 3-methyl-2-propanoyloxy-benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(Oc1c(cccc1C)C(=O)O)CC |
SMILES_CANONICAL | CACTVS | 3.341 | CCC(=O)Oc1c(C)cccc1C(O)=O |
SMILES | CACTVS | 3.341 | CCC(=O)Oc1c(C)cccc1C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(=O)Oc1c(cccc1C(=O)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CCC(=O)Oc1c(cccc1C(=O)O)C |
InChI | InChI | 1.03 | InChI=1S/C11H12O4/c1-3-9(12)15-10-7(2)5-4-6-8(10)11(13)14/h4-6H,3H2,1-2H3,(H,13,14) |
InChIKey | InChI | 1.03 | NFOCQVCAZPKUKW-UHFFFAOYSA-N |