A9S
Summary
| Name: | (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Formula: | C15 H20 O4 |
| Formal charge: | 0 |
| Formula weight: | 264.317 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| OpenEye OEToolkits | 1.7.6 | (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | JLIDBLDQVAYHNE-QHFMCZIYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(/C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C |
