OI2
Summary
| Name: | (2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid |
| Formula: | C25 H38 O2 |
| Formal charge: | 0 |
| Formula weight: | 370.568 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{E},4~{E},6~{Z},8~{E})-8-[3-[(2~{S})-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyl-octa-2,4,6-trienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(C)C=1CCC\C(=C/C(/C)=C\C=C\C(\C)=C\C(=O)O)C=1CCC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H38O2/c1-7-21(6)23-13-9-12-22(24(23)15-14-18(2)3)16-19(4)10-8-11-20(5)17-25(26)27/h8,10-11,16-18,21H,7,9,12-15H2,1-6H3,(H,26,27)/b11-8+,19-10-,20-17+,22-16+/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | USDOYFQDHIMGBQ-CKASWENUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)C1=C(CCC(C)C)C(/CCC1)=C/C(C)=C\C=C\C(C)=C\C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)C1=C(CCC(C)C)C(CCC1)=CC(C)=CC=CC(C)=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)C1=C(/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC1)CCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1=C(C(=CC(=CC=CC(=CC(=O)O)C)C)CCC1)CCC(C)C |
