1K6
Summary
| Name: | (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid |
| Formula: | C8 H14 O4 |
| Formal charge: | 0 |
| Formula weight: | 174.194 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,3S,4S)-3-methanoyl-4-methyl-2-oxidanyl-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(O)C(C=O)C(CC)C |
| InChI | InChI | 1.03 | InChI=1S/C8H14O4/c1-3-5(2)6(4-9)7(10)8(11)12/h4-7,10H,3H2,1-2H3,(H,11,12)/t5-,6-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | XJNPFECBRCIGIN-LYFYHCNISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](C=O)[C@@H](O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](C=O)[CH](O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H](C=O)[C@H](C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C=O)C(C(=O)O)O |
