A4H
Summary
| Name: | (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid |
| Formula: | C17 H22 O4 |
| Formal charge: | 0 |
| Formula weight: | 290.354 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H22O4/c1-11-8-14(18)10-16(2,3)17(11,21)7-6-13(9-15(19)20)12-4-5-12/h6-9,12,21H,4-5,10H2,1-3H3,(H,19,20)/b7-6+,13-9+/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | HKEUSUYMMUPOQP-PZUGTFMISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC(=O)CC(C)(C)[C@@]1(O)\C=C\C(=C/C(O)=O)C2CC2 |
| SMILES | CACTVS | 3.385 | CC1=CC(=O)CC(C)(C)[C]1(O)C=CC(=CC(O)=O)C2CC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C2CC2)O)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C2CC2)O)(C)C |
