methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile

C56H79NO2 — CID 162047474

IUPACmethane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
SMILESC.CC1=C(/C=C/C(C)=C/C=C/C=C/C#N)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C=C/C=O)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C=O)C(C)(C)CCC1
InChIInChI=1S/C19H25N.C19H26O.C17H24O.CH4/c2*1-16(10-7-5-6-8-15-20)12-13-18-17(2)11-9-14-19(18,3)4;1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4;/h5-8,10,12-13H,9,11,14H2,1-4H3;5-8,10,12-13,15H,9,11,14H2,1-4H3;5-6,8,10-11,13H,7,9,12H2,1-4H3;1H4/b2*7-5+,8-6+,13-12+,16-10+;6-5+,11-10+,14-8+;
InChIKeyYYBXHKNHHWTBNJ-IPOZFANHSA-N
MW798.25 g/mol
LogP16.38
Rot. Bonds13

About methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile

methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile (PubChem CID 162047474) has the molecular formula C56H79NO2 and a molecular weight of 798.25 g/mol. Its IUPAC name is methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile.

Molecular Properties

Compound Namemethane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
PubChem CID162047474
Molecular FormulaC56H79NO2
Molecular Weight798.25 g/mol
Exact Mass797.61
IUPAC Namemethane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
SMILESC.CC1=C(/C=C/C(C)=C/C=C/C=C/C#N)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C=C/C=O)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C=O)C(C)(C)CCC1
InChIInChI=1S/C19H25N.C19H26O.C17H24O.CH4/c2*1-16(10-7-5-6-8-15-20)12-13-18-17(2)11-9-14-19(18,3)4;1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4;/h5-8,10,12-13H,9,11,14H2,1-4H3;5-8,10,12-13,15H,9,11,14H2,1-4H3;5-6,8,10-11,13H,7,9,12H2,1-4H3;1H4/b2*7-5+,8-6+,13-12+,16-10+;6-5+,11-10+,14-8+;
InChIKeyYYBXHKNHHWTBNJ-IPOZFANHSA-N
XLogP16.38
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.25
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile with MolForge

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Related Compounds

2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 56984662
CID 173018096
CID 173018096
(2E,4Z,6E,8E)-6,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 122380251
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 11048275

Frequently Asked Questions

What is the IUPAC name of methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile?
The IUPAC name of methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile (CID 162047474) is methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile.
What is the SMILES notation for methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile?
The canonical SMILES for methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile is C.CC1=C(/C=C/C(C)=C/C=C/C=C/C#N)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C=C/C=O)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C=O)C(C)(C)CCC1.
What is the InChIKey of methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile?
The InChIKey is YYBXHKNHHWTBNJ-IPOZFANHSA-N. The full InChI is InChI=1S/C19H25N.C19H26O.C17H24O.CH4/c2*1-16(10-7-5-6-8-15-20)12-13-18-17(2)11-9-14-19(18,3)4;1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4;/h5-8,10,12-13H,9,11,14H2,1-4H3;5-8,10,12-13,15H,9,11,14H2,1-4H3;5-6,8,10-11,13H,7,9,12H2,1-4H3;1H4/b2*7-5+,8-6+,13-12+,16-10+;6-5+,11-10+,14-8+;.
What are the key properties of methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile?
methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile has a molecular weight of 798.25 g/mol, XLogP of 16.38, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile is sourced from PubChem (CID 162047474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).