QTB
Summary
| Name: | (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one |
| Formula: | C18 H28 O |
| Formal charge: | 0 |
| Formula weight: | 260.414 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H28O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,15,17H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+/t15-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | WXNCHUZBWWHNPM-FHRFKLSGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=O |
| SMILES | CACTVS | 3.385 | C[CH]1CCCC(C)(C)[CH]1C=CC(C)=CC=CC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CCCC(C1/C=C/C(=C/C=C/C(=O)C)/C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCC(C1C=CC(=CC=CC(=O)C)C)(C)C |
