bis(2-methylpropyl) 2-acetyloxyiminopropanedioate

C13H21NO6 — CID 22104795

IUPACbis(2-methylpropyl) 2-acetyloxyiminopropanedioate
SMILESCC(=O)ON=C(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C13H21NO6/c1-8(2)6-18-12(16)11(14-20-10(5)15)13(17)19-7-9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyQXUCNQZTVYCUMU-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.30
Rot. Bonds7

About bis(2-methylpropyl) 2-acetyloxyiminopropanedioate

bis(2-methylpropyl) 2-acetyloxyiminopropanedioate (PubChem CID 22104795) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-acetyloxyiminopropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-acetyloxyiminopropanedioate
PubChem CID22104795
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namebis(2-methylpropyl) 2-acetyloxyiminopropanedioate
SMILESCC(=O)ON=C(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C13H21NO6/c1-8(2)6-18-12(16)11(14-20-10(5)15)13(17)19-7-9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyQXUCNQZTVYCUMU-UHFFFAOYSA-N
XLogP1.30
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 bis(2-methylpropyl) 2-acetyloxyiminopropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-acetyloxyiminopropanedioate (CID 22104795) is bis(2-methylpropyl) 2-acetyloxyiminopropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-acetyloxyiminopropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-acetyloxyiminopropanedioate is CC(=O)ON=C(C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-acetyloxyiminopropanedioate?
The InChIKey is QXUCNQZTVYCUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-8(2)6-18-12(16)11(14-20-10(5)15)13(17)19-7-9(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2-acetyloxyiminopropanedioate?
bis(2-methylpropyl) 2-acetyloxyiminopropanedioate has a molecular weight of 287.31 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-acetyloxyiminopropanedioate is sourced from PubChem (CID 22104795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).