(4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium

C11H23N2O3+ — CID 6806597

IUPAC(4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium
SMILESCCOC(=O)C(CC[N+](C)(CC)CC)=NO
InChIInChI=1S/C11H22N2O3/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3/h5-9H2,1-4H3/p+1
InChIKeyVBSADSWMYHVAFI-UHFFFAOYSA-O
MW231.32 g/mol
LogP1.26
Rot. Bonds7

About (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium

(4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium (PubChem CID 6806597) has the molecular formula C11H23N2O3+ and a molecular weight of 231.32 g/mol. Its IUPAC name is (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium.

Molecular Properties

Compound Name(4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium
PubChem CID6806597
Molecular FormulaC11H23N2O3+
Molecular Weight231.32 g/mol
Exact Mass231.17
IUPAC Name(4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium
SMILESCCOC(=O)C(CC[N+](C)(CC)CC)=NO
InChIInChI=1S/C11H22N2O3/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3/h5-9H2,1-4H3/p+1
InChIKeyVBSADSWMYHVAFI-UHFFFAOYSA-O
XLogP1.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 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
[(3Z)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium
CID 7380937
[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium
CID 131665718
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 (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium?
The IUPAC name of (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium (CID 6806597) is (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium.
What is the SMILES notation for (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium?
The canonical SMILES for (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium is CCOC(=O)C(CC[N+](C)(CC)CC)=NO.
What is the InChIKey of (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium?
The InChIKey is VBSADSWMYHVAFI-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium?
(4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium has a molecular weight of 231.32 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium is sourced from PubChem (CID 6806597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).