02X
Summary
Name: | (2S)-2-(propan-2-yl)butanedioic acid |
Formula: | C7 H12 O4 |
Formal charge: | 0 |
Formula weight: | 160.168 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S)-2-(propan-2-yl)butanedioic acid |
OpenEye OEToolkits | 1.7.2 | (2S)-2-propan-2-ylbutanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(CC(=O)O)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1 |
InChIKey | InChI | 1.03 | RKAFKUROUOLPOL-YFKPBYRVSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](CC(O)=O)C(O)=O |
SMILES | CACTVS | 3.370 | CC(C)[CH](CC(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)[C@H](CC(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)C(CC(=O)O)C(=O)O |