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

C20H36NO3+ — CID 10884267

IUPAC[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium
SMILESC=C(C)C(CC/C(C)=C\COC)[N+](C)(C)C/C=C(\C)C(=O)OCC
InChIInChI=1S/C20H36NO3/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/q+1/b17-13-,18-12+
InChIKeyMNFZGVOQAHGNQF-OISIGJEPSA-N
MW338.51 g/mol
LogP3.89
Rot. Bonds11

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

[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium (PubChem CID 10884267) has the molecular formula C20H36NO3+ and a molecular weight of 338.51 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.

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
PubChem CID10884267
Molecular FormulaC20H36NO3+
Molecular Weight338.51 g/mol
Exact Mass338.27
IUPAC Name[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium
SMILESC=C(C)C(CC/C(C)=C\COC)[N+](C)(C)C/C=C(\C)C(=O)OCC
InChIInChI=1S/C20H36NO3/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/q+1/b17-13-,18-12+
InChIKeyMNFZGVOQAHGNQF-OISIGJEPSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 53.89
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?
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 (CID 10884267) is [(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium.
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?
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 is C=C(C)C(CC/C(C)=C\COC)[N+](C)(C)C/C=C(\C)C(=O)OCC.
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?
The InChIKey is MNFZGVOQAHGNQF-OISIGJEPSA-N. The full InChI is InChI=1S/C20H36NO3/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/q+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?
[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-[(6Z)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium has a molecular weight of 338.51 g/mol, XLogP of 3.89, 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 is sourced from PubChem (CID 10884267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).