39Y
Summary
| Name: | (2E,5S)-5-methylhept-2-enoic acid |
| Formula: | C8 H14 O2 |
| Formal charge: | 0 |
| Formula weight: | 142.196 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,5S)-5-methylhept-2-enoic acid |
| OpenEye OEToolkits | 1.9.2 | (E,5S)-5-methylhept-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)/C=C/CC(CC)C |
| InChI | InChI | 1.03 | InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | WCNAROBWFNTKGN-KNIZRNDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)C/C=C/C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)CC=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@H](C)C/C=C/C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)CC=CC(=O)O |
