(4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine

C20H26N2 — CID 126516283

IUPAC(4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine
SMILESC=C/C(=C\C(C)=C/C)C/C(C)=C/C=c1/cncn/c1=C\CC
InChIInChI=1S/C20H26N2/c1-6-9-20-19(14-21-15-22-20)11-10-17(5)13-18(8-3)12-16(4)7-2/h7-12,14-15H,3,6,13H2,1-2,4-5H3/b16-7-,17-10+,18-12+,19-11-,20-9-
InChIKeyQJPGWSQCSLHGRT-NEVCEFISSA-N
MW294.44 g/mol
LogP3.86
Rot. Bonds6

About (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine

(4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine (PubChem CID 126516283) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine.

Molecular Properties

Compound Name(4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine
PubChem CID126516283
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name(4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine
SMILESC=C/C(=C\C(C)=C/C)C/C(C)=C/C=c1/cncn/c1=C\CC
InChIInChI=1S/C20H26N2/c1-6-9-20-19(14-21-15-22-20)11-10-17(5)13-18(8-3)12-16(4)7-2/h7-12,14-15H,3,6,13H2,1-2,4-5H3/b16-7-,17-10+,18-12+,19-11-,20-9-
InChIKeyQJPGWSQCSLHGRT-NEVCEFISSA-N
XLogP3.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine?
The IUPAC name of (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine (CID 126516283) is (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine.
What is the SMILES notation for (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine?
The canonical SMILES for (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine is C=C/C(=C\C(C)=C/C)C/C(C)=C/C=c1/cncn/c1=C\CC.
What is the InChIKey of (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine?
The InChIKey is QJPGWSQCSLHGRT-NEVCEFISSA-N. The full InChI is InChI=1S/C20H26N2/c1-6-9-20-19(14-21-15-22-20)11-10-17(5)13-18(8-3)12-16(4)7-2/h7-12,14-15H,3,6,13H2,1-2,4-5H3/b16-7-,17-10+,18-12+,19-11-,20-9-.
What are the key properties of (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine?
(4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine has a molecular weight of 294.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine is sourced from PubChem (CID 126516283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).