2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid

C10H17NO4 — CID 172960190

IUPAC2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid
SMILESCC(=O)C/C(=N\OCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H17NO4/c1-7(12)5-8(10(2,3)4)11-15-6-9(13)14/h5-6H2,1-4H3,(H,13,14)/b11-8+
InChIKeyAHQPGVREVPQXCJ-DHZHZOJOSA-N
MW215.25 g/mol
LogP1.47
Rot. Bonds5

About 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid

2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid (PubChem CID 172960190) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid
PubChem CID172960190
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid
SMILESCC(=O)C/C(=N\OCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H17NO4/c1-7(12)5-8(10(2,3)4)11-15-6-9(13)14/h5-6H2,1-4H3,(H,13,14)/b11-8+
InChIKeyAHQPGVREVPQXCJ-DHZHZOJOSA-N
XLogP1.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid (CID 172960190) is 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid is CC(=O)C/C(=N\OCC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid?
The InChIKey is AHQPGVREVPQXCJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(12)5-8(10(2,3)4)11-15-6-9(13)14/h5-6H2,1-4H3,(H,13,14)/b11-8+.
What are the key properties of 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid?
2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid has a molecular weight of 215.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,2-dimethyl-5-oxohexan-3-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 172960190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).