[(3E)-2-ethyl-3-methoxyiminobutyl] acetate

C9H17NO3 — CID 11679944

IUPAC[(3E)-2-ethyl-3-methoxyiminobutyl] acetate
SMILESCCC(COC(C)=O)/C(C)=N/OC
InChIInChI=1S/C9H17NO3/c1-5-9(6-13-8(3)11)7(2)10-12-4/h9H,5-6H2,1-4H3/b10-7+
InChIKeyIFAIUPFRGZFCAK-JXMROGBWSA-N
MW187.24 g/mol
LogP1.60
Rot. Bonds5

About [(3E)-2-ethyl-3-methoxyiminobutyl] acetate

[(3E)-2-ethyl-3-methoxyiminobutyl] acetate (PubChem CID 11679944) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is [(3E)-2-ethyl-3-methoxyiminobutyl] acetate.

Molecular Properties

Compound Name[(3E)-2-ethyl-3-methoxyiminobutyl] acetate
PubChem CID11679944
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name[(3E)-2-ethyl-3-methoxyiminobutyl] acetate
SMILESCCC(COC(C)=O)/C(C)=N/OC
InChIInChI=1S/C9H17NO3/c1-5-9(6-13-8(3)11)7(2)10-12-4/h9H,5-6H2,1-4H3/b10-7+
InChIKeyIFAIUPFRGZFCAK-JXMROGBWSA-N
XLogP1.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-2-ethyl-3-methoxyiminobutyl] acetate?
The IUPAC name of [(3E)-2-ethyl-3-methoxyiminobutyl] acetate (CID 11679944) is [(3E)-2-ethyl-3-methoxyiminobutyl] acetate.
What is the SMILES notation for [(3E)-2-ethyl-3-methoxyiminobutyl] acetate?
The canonical SMILES for [(3E)-2-ethyl-3-methoxyiminobutyl] acetate is CCC(COC(C)=O)/C(C)=N/OC.
What is the InChIKey of [(3E)-2-ethyl-3-methoxyiminobutyl] acetate?
The InChIKey is IFAIUPFRGZFCAK-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-9(6-13-8(3)11)7(2)10-12-4/h9H,5-6H2,1-4H3/b10-7+.
What are the key properties of [(3E)-2-ethyl-3-methoxyiminobutyl] acetate?
[(3E)-2-ethyl-3-methoxyiminobutyl] acetate has a molecular weight of 187.24 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-ethyl-3-methoxyiminobutyl] acetate is sourced from PubChem (CID 11679944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).