R4M
概要
| 表記: | (2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-2,6-dienoic acid |
| 組成式: | C21 H26 O2 |
| 電荷: | 0 |
| 化学式量: | 310.43 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-2,6-dienoic acid |
| OpenEye OEToolkits | 1.7.6 | (2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]octa-2,6-dienoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C(/C)CC/C=C(\C=C2\c1c(cccc1)C(CC2)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H26O2/c1-15(7-6-8-16(2)14-21(22)23)13-18-12-11-17(3)19-9-4-5-10-20(18)19/h4-5,7,9-10,13-14,17H,6,8,11-12H2,1-3H3,(H,22,23)/b15-7-,16-14+,18-13+/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | ONGGGDPVQXADCB-RGZUUTACSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC\C(=C/C(C)=C\CC/C(C)=C/C(O)=O)c2ccccc12 |
| SMILES | CACTVS | 3.385 | C[CH]1CCC(=CC(C)=CCCC(C)=CC(O)=O)c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1CC/C(=C\C(=C/CC/C(=C/C(=O)O)/C)\C)/c2c1cccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCC(=CC(=CCCC(=CC(=O)O)C)C)c2c1cccc2 |
