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

C20H36BrNO3 — CID 10884266

IUPAC[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-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)C(=O)OCC.[Br-]
InChIInChI=1S/C20H36NO3.BrH/c1-9-24-20(22)18(5)12-14-21(6,7)19(16(2)3)11-10-17(4)13-15-23-8;/h12-13,19H,2,9-11,14-15H2,1,3-8H3;1H/q+1;/p-1/b17-13-,18-12+;
InChIKeyAODXGAKKOYEGSE-SGKZHYJVSA-M
MW418.42 g/mol
LogP0.89
Rot. Bonds11

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

[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide (PubChem CID 10884266) has the molecular formula C20H36BrNO3 and a molecular weight of 418.42 g/mol. Its IUPAC name is [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide.

Molecular Properties

Compound Name[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide
PubChem CID10884266
Molecular FormulaC20H36BrNO3
Molecular Weight418.42 g/mol
Exact Mass417.19
IUPAC Name[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-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)C(=O)OCC.[Br-]
InChIInChI=1S/C20H36NO3.BrH/c1-9-24-20(22)18(5)12-14-21(6,7)19(16(2)3)11-10-17(4)13-15-23-8;/h12-13,19H,2,9-11,14-15H2,1,3-8H3;1H/q+1;/p-1/b17-13-,18-12+;
InChIKeyAODXGAKKOYEGSE-SGKZHYJVSA-M
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 50.89
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-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide?
The IUPAC name of [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide (CID 10884266) is [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide.
What is the SMILES notation for [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide?
The canonical SMILES for [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-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)C(=O)OCC.[Br-].
What is the InChIKey of [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide?
The InChIKey is AODXGAKKOYEGSE-SGKZHYJVSA-M. The full InChI is InChI=1S/C20H36NO3.BrH/c1-9-24-20(22)18(5)12-14-21(6,7)19(16(2)3)11-10-17(4)13-15-23-8;/h12-13,19H,2,9-11,14-15H2,1,3-8H3;1H/q+1;/p-1/b17-13-,18-12+;.
What are the key properties of [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide?
[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide has a molecular weight of 418.42 g/mol, XLogP of 0.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium bromide is sourced from PubChem (CID 10884266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).