7AB

(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde

Created: 2007-02-16
Last modified:  2024-09-27

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count51
Aromatic Bond Count0
2D diagram of 7AB
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
Systematic Name (OpenEye OEToolkits)(2~{E})-2-[(4~{E})-4-[(~{E})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]ethanal
FormulaC21 H28 O
Molecular Weight296.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C\1CC(C=CC/1=C(\C=C\C=2C(C)(CCCC=2C)C)C)=[C@H]C=O
SMILESCACTVS3.385CC1=C(C=CC(C)=C2CCC(=CC=O)C=C2)C(C)(C)CCC1
SMILESOpenEye OEToolkits2.0.6CC1=C(C(CCC1)(C)C)C=CC(=C2CCC(=CC=O)C=C2)C
Canonical SMILESCACTVS3.385 CC1=C(\C=C\C(C)=C2/CCC(=C\C=O)/C=C2)C(C)(C)CCC1
Canonical SMILESOpenEye OEToolkits2.0.6 CC1=C(C(CCC1)(C)C)/C=C/C(=C/2\CC/C(=C\C=O)/C=C2)/C
InChIInChI1.03 InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-
InChIKeyInChI1.03 QLEXUFWJSPRFOP-LCYNHIKNSA-N

Related Resource References

Resource NameReference
PubChem 6438558