dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate

C9H15NO5 — CID 12592318

IUPACdimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate
SMILESCOC(=O)C(=NOC(C)(C)C)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-9(2,3)15-10-6(7(11)13-4)8(12)14-5/h1-5H3
InChIKeyMZPIORRSLSHHNO-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.50
Rot. Bonds3

About dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate

dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate (PubChem CID 12592318) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate
PubChem CID12592318
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namedimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate
SMILESCOC(=O)C(=NOC(C)(C)C)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-9(2,3)15-10-6(7(11)13-4)8(12)14-5/h1-5H3
InChIKeyMZPIORRSLSHHNO-UHFFFAOYSA-N
XLogP0.50
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Propanedioic acid, (methoxyimino)-, dimethyl ester
CID 547934
Diethyl 2-(methoxyimino)malonate
CID 533643
N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide
CID 86182346
Propanedioic acid, (ethoxyimino)-, dimethyl ester
CID 582108
(Z)-2-Methoxyimino-3-oxobutyric acid, 1,1-dimethylethyl ester
CID 6420338
(E)-2-Methoxyimino-2-oxobutyric acid, 1,1-dimethylethyl ester
CID 6420697
Propanedioic acid, (methoxyimino)-, ethyl methyl ester, (Z)-
CID 533617
dimethyl mesoxalate O-methoxycarbonyloxime
CID 13230194
N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
CID 134985693
Propanedioic acid, (ethoxyimino)-, diethyl ester
CID 583575
Bis-(ethoxycarbonyl)isopropoxyiminomethane
CID 583590
Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane
CID 9601335

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate?
The IUPAC name of dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate (CID 12592318) is dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate?
The canonical SMILES for dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate is COC(=O)C(=NOC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate?
The InChIKey is MZPIORRSLSHHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-9(2,3)15-10-6(7(11)13-4)8(12)14-5/h1-5H3.
What are the key properties of dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate?
dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate has a molecular weight of 217.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-methylpropan-2-yl)oxyimino]propanedioate is sourced from PubChem (CID 12592318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).