1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride

C10H20ClNO2 — CID 174493549

IUPAC1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
SMILESC=C(C)C(=O)C[N+](C)(C)C(C)OC.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-8(2)10(12)7-11(4,5)9(3)13-6;/h9H,1,7H2,2-6H3;1H/q+1;/p-1
InChIKeyULAVFJBNCWJZLE-UHFFFAOYSA-M
MW221.73 g/mol
LogP-1.80
Rot. Bonds5

About 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride

1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride (PubChem CID 174493549) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride.

Molecular Properties

Compound Name1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
PubChem CID174493549
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Name1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
SMILESC=C(C)C(=O)C[N+](C)(C)C(C)OC.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-8(2)10(12)7-11(4,5)9(3)13-6;/h9H,1,7H2,2-6H3;1H/q+1;/p-1
InChIKeyULAVFJBNCWJZLE-UHFFFAOYSA-M
XLogP-1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methoxyethyl-dimethyl-tetradecylazanium;2-methylprop-2-enoate
CID 175573015
bis(1-methoxyethyl(trimethyl)azanium);oxalate
CID 87192786
hydrogen carbonate;tris(1-methoxyethyl)-methylazanium
CID 173017758
trimethoxy-[1-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 175093627
3-methyl-1-trimethoxysilylbut-3-en-2-one
CID 139685268
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255
1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 142903075
1-methoxyethyl-dimethyl-propylazanium
CID 87324332
methane;1-methoxy-3-methylbut-3-en-2-one
CID 159886470
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-propylazanium bromide
CID 175171875
trimethyl-[1-(4-methyl-2-methylidene-3-oxopent-4-enoyl)oxyethyl]azanium
CID 139829236
4-hydroxy-4-[1-[1-(4-hydroxy-2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-yl)oxyethoxy]ethoxy]-2,7-dimethylocta-1,7-diene-3,6-dione
CID 140507495

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
The IUPAC name of 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride (CID 174493549) is 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride.
What is the SMILES notation for 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
The canonical SMILES for 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride is C=C(C)C(=O)C[N+](C)(C)C(C)OC.[Cl-].
What is the InChIKey of 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
The InChIKey is ULAVFJBNCWJZLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.ClH/c1-8(2)10(12)7-11(4,5)9(3)13-6;/h9H,1,7H2,2-6H3;1H/q+1;/p-1.
What are the key properties of 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride has a molecular weight of 221.73 g/mol, XLogP of -1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride is sourced from PubChem (CID 174493549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).