2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid

C10H15NO6 — CID 56999055

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid
SMILESCC(=O)C(=NOCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H15NO6/c1-6(12)8(9(14)15)11-16-5-7(13)17-10(2,3)4/h5H2,1-4H3,(H,14,15)
InChIKeyLBBVRLIMWQDXOW-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.37
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid (PubChem CID 56999055) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid
PubChem CID56999055
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid
SMILESCC(=O)C(=NOCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H15NO6/c1-6(12)8(9(14)15)11-16-5-7(13)17-10(2,3)4/h5H2,1-4H3,(H,14,15)
InChIKeyLBBVRLIMWQDXOW-UHFFFAOYSA-N
XLogP0.37
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
CID 56624878
tert-butyl (2Z)-2-methoxyimino-3-oxobutanoate
CID 6420338
tert-butyl 2-methoxyimino-3-oxobutanoate
CID 54110352
2-methoxyimino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54082963
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
benzene;tert-butyl 2-ethoxyacetate
CID 174357524
tert-butyl 2-(methyliminomethylamino)oxyacetate
CID 142470538
2-[(2-methylpropan-2-yl)oxyimino]propanedioic acid
CID 88615209
tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate
CID 142485228
tert-butyl 2-(2,2-dimethylpropoxy)acetate
CID 158641779
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 54419503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid (CID 56999055) is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid is CC(=O)C(=NOCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid?
The InChIKey is LBBVRLIMWQDXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6/c1-6(12)8(9(14)15)11-16-5-7(13)17-10(2,3)4/h5H2,1-4H3,(H,14,15).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid?
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid has a molecular weight of 245.23 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid is sourced from PubChem (CID 56999055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).