3RB
Summary
| Name: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid |
| Formula: | C21 H24 O2 |
| Formal charge: | 0 |
| Formula weight: | 308.414 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid |
| OpenEye OEToolkits | 1.7.6 | (2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C(\C=C\C=C(/C=C2/c1c(cccc1)CCCC2)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+ |
| InChIKey | InChI | 1.03 | GVIXTTYIECEGAU-IVVJPBLYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(/C=C/C=C(C)\C=C\1CCCCc2ccccc\12)=C\C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C=CC=C(C)C=C1CCCCc2ccccc12)=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCCc2c1cccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=CC(=O)O)C=CC=C(C)C=C1CCCCc2c1cccc2 |
