[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide

C19H34BrNO3 — CID 11069493

IUPAC[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide
SMILESC=C(C)C(CC/C(C)=C/COC)[N+](C)(C)C/C=C/C(=O)OCC.[Br-]
InChIInChI=1S/C19H34NO3.BrH/c1-8-23-19(21)10-9-14-20(5,6)18(16(2)3)12-11-17(4)13-15-22-7;/h9-10,13,18H,2,8,11-12,14-15H2,1,3-7H3;1H/q+1;/p-1/b10-9+,17-13+;
InChIKeyUTBGPATUWMLXLM-GVZHSVRPSA-M
MW404.39 g/mol
LogP0.50
Rot. Bonds11

About [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide

[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide (PubChem CID 11069493) has the molecular formula C19H34BrNO3 and a molecular weight of 404.39 g/mol. Its IUPAC name is [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide.

Molecular Properties

Compound Name[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide
PubChem CID11069493
Molecular FormulaC19H34BrNO3
Molecular Weight404.39 g/mol
Exact Mass403.17
IUPAC Name[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide
SMILESC=C(C)C(CC/C(C)=C/COC)[N+](C)(C)C/C=C/C(=O)OCC.[Br-]
InChIInChI=1S/C19H34NO3.BrH/c1-8-23-19(21)10-9-14-20(5,6)18(16(2)3)12-11-17(4)13-15-22-7;/h9-10,13,18H,2,8,11-12,14-15H2,1,3-7H3;1H/q+1;/p-1/b10-9+,17-13+;
InChIKeyUTBGPATUWMLXLM-GVZHSVRPSA-M
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide?
The IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide (CID 11069493) is [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide.
What is the SMILES notation for [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide?
The canonical SMILES for [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide is C=C(C)C(CC/C(C)=C/COC)[N+](C)(C)C/C=C/C(=O)OCC.[Br-].
What is the InChIKey of [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide?
The InChIKey is UTBGPATUWMLXLM-GVZHSVRPSA-M. The full InChI is InChI=1S/C19H34NO3.BrH/c1-8-23-19(21)10-9-14-20(5,6)18(16(2)3)12-11-17(4)13-15-22-7;/h9-10,13,18H,2,8,11-12,14-15H2,1,3-7H3;1H/q+1;/p-1/b10-9+,17-13+;.
What are the key properties of [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide?
[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide has a molecular weight of 404.39 g/mol, XLogP of 0.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide is sourced from PubChem (CID 11069493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).