[(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate

C13H21NO7 — CID 177485154

IUPAC[(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate
SMILESCO/N=C(\C)C(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H21NO7/c1-9(14-18-5)13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h6-8H2,1-5H3/b14-9+
InChIKeyKEKLSMIQNXFKGA-NTEUORMPSA-N
MW303.31 g/mol
LogP0.68
Rot. Bonds8

About [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate

[(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate (PubChem CID 177485154) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate.

Molecular Properties

Compound Name[(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate
PubChem CID177485154
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name[(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate
SMILESCO/N=C(\C)C(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H21NO7/c1-9(14-18-5)13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h6-8H2,1-5H3/b14-9+
InChIKeyKEKLSMIQNXFKGA-NTEUORMPSA-N
XLogP0.68
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate?
The IUPAC name of [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate (CID 177485154) is [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate.
What is the SMILES notation for [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate?
The canonical SMILES for [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate is CO/N=C(\C)C(COC(C)=O)(COC(C)=O)COC(C)=O.
What is the InChIKey of [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate?
The InChIKey is KEKLSMIQNXFKGA-NTEUORMPSA-N. The full InChI is InChI=1S/C13H21NO7/c1-9(14-18-5)13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h6-8H2,1-5H3/b14-9+.
What are the key properties of [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate?
[(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate has a molecular weight of 303.31 g/mol, XLogP of 0.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate is sourced from PubChem (CID 177485154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).