2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid

C8H15NO3 — CID 58663188

IUPAC2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-6(8(2,3)4)9-12-5-7(10)11/h5H2,1-4H3,(H,10,11)/b9-6+
InChIKeySMULPWDFVAAHBU-RMKNXTFCSA-N
MW173.21 g/mol
LogP1.51
Rot. Bonds3

About 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid

2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid (PubChem CID 58663188) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid
PubChem CID58663188
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-6(8(2,3)4)9-12-5-7(10)11/h5H2,1-4H3,(H,10,11)/b9-6+
InChIKeySMULPWDFVAAHBU-RMKNXTFCSA-N
XLogP1.51
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid (CID 58663188) is 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid?
The InChIKey is SMULPWDFVAAHBU-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(8(2,3)4)9-12-5-7(10)11/h5H2,1-4H3,(H,10,11)/b9-6+.
What are the key properties of 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid?
2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid has a molecular weight of 173.21 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxyacetic acid is sourced from PubChem (CID 58663188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).