[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium

C11H22N2O3 — CID 131665718

IUPAC[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium
SMILESCCOC(=O)/C(CC[N+](C)(CC)CC)=N\[O-]
InChIInChI=1S/C11H22N2O3/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3/h5-9H2,1-4H3
InChIKeyVBSADSWMYHVAFI-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.36
Rot. Bonds7

About [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium

[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium (PubChem CID 131665718) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium.

Molecular Properties

Compound Name[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium
PubChem CID131665718
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium
SMILESCCOC(=O)/C(CC[N+](C)(CC)CC)=N\[O-]
InChIInChI=1S/C11H22N2O3/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3/h5-9H2,1-4H3
InChIKeyVBSADSWMYHVAFI-UHFFFAOYSA-N
XLogP1.36
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-ethoxy-N,N-diethyl-3-(hydroxyimino)-N-methyl-4-oxobutan-1-aminium iodide
CID 44654595
[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide
CID 131665717
Ethyl 4-(dimethylamino)-3-iminobutanoate
CID 54156700
Ethyl 2-propyl-3,4-dihydropyrazole-5-carboxylate
CID 123425564
Ethyl 5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 167245829
(3E)-4-ethoxy-N,N-diethyl-3-(hydroxyimino)-N-methyl-4-oxobutan-1-aminium
CID 6413313
(4-Ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium
CID 6806597
[(3Z)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium
CID 7380937
methyl (3E)-3-hydroxyimino-4-[[(3E)-3-hydroxyiminobutyl]-[(2E)-2-hydroxyimino-4-methoxy-4-oxobutyl]amino]butanoate
CID 177614946

Frequently Asked Questions

What is the IUPAC name of [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium?
The IUPAC name of [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium (CID 131665718) is [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium.
What is the SMILES notation for [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium?
The canonical SMILES for [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium is CCOC(=O)/C(CC[N+](C)(CC)CC)=N\[O-].
What is the InChIKey of [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium?
The InChIKey is VBSADSWMYHVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3/h5-9H2,1-4H3.
What are the key properties of [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium?
[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium has a molecular weight of 230.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium is sourced from PubChem (CID 131665718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).