[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide

C11H23IN2O3 — CID 44654595

IUPAC[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide
SMILESCCOC(=O)/C(CC[N+](C)(CC)CC)=N/O.[I-]
InChIInChI=1S/C11H22N2O3.HI/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3;/h5-9H2,1-4H3;1H
InChIKeyIBGWXEYECFQSMB-UHFFFAOYSA-N
MW358.22 g/mol
LogP-1.74
Rot. Bonds7

About [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide

[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide (PubChem CID 44654595) has the molecular formula C11H23IN2O3 and a molecular weight of 358.22 g/mol. Its IUPAC name is [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide.

Molecular Properties

Compound Name[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide
PubChem CID44654595
Molecular FormulaC11H23IN2O3
Molecular Weight358.22 g/mol
Exact Mass358.08
IUPAC Name[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide
SMILESCCOC(=O)/C(CC[N+](C)(CC)CC)=N/O.[I-]
InChIInChI=1S/C11H22N2O3.HI/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3;/h5-9H2,1-4H3;1H
InChIKeyIBGWXEYECFQSMB-UHFFFAOYSA-N
XLogP-1.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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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Frequently Asked Questions

What is the IUPAC name of [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide?
The IUPAC name of [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide (CID 44654595) is [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide.
What is the SMILES notation for [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide?
The canonical SMILES for [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide is CCOC(=O)/C(CC[N+](C)(CC)CC)=N/O.[I-].
What is the InChIKey of [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide?
The InChIKey is IBGWXEYECFQSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3.HI/c1-5-13(4,6-2)9-8-10(12-15)11(14)16-7-3;/h5-9H2,1-4H3;1H.
What are the key properties of [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide?
[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide has a molecular weight of 358.22 g/mol, XLogP of -1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium iodide is sourced from PubChem (CID 44654595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).