2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid

C12H21NO4 — CID 141380101

IUPAC2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid
SMILESCC(C)(C)OC(=O)C/N=C/CC(C)(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-9(14)8-13-7-6-12(4,5)10(15)16/h7H,6,8H2,1-5H3,(H,15,16)/b13-7+
InChIKeyVXVQFMCODWGYEH-NTUHNPAUSA-N
MW243.30 g/mol
LogP1.90
Rot. Bonds5

About 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid

2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid (PubChem CID 141380101) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid
PubChem CID141380101
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid
SMILESCC(C)(C)OC(=O)C/N=C/CC(C)(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-9(14)8-13-7-6-12(4,5)10(15)16/h7H,6,8H2,1-5H3,(H,15,16)/b13-7+
InChIKeyVXVQFMCODWGYEH-NTUHNPAUSA-N
XLogP1.90
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid (CID 141380101) is 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid is CC(C)(C)OC(=O)C/N=C/CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid?
The InChIKey is VXVQFMCODWGYEH-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-9(14)8-13-7-6-12(4,5)10(15)16/h7H,6,8H2,1-5H3,(H,15,16)/b13-7+.
What are the key properties of 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid?
2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]iminobutanoic acid is sourced from PubChem (CID 141380101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).