2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid

C12H21NO3 — CID 167352416

IUPAC2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid
SMILESC/C(=N\OC(C)(C)C(=O)O)C1CCCCC1
InChIInChI=1S/C12H21NO3/c1-9(10-7-5-4-6-8-10)13-16-12(2,3)11(14)15/h10H,4-8H2,1-3H3,(H,14,15)/b13-9+
InChIKeyAWFBMHZVFQNZTL-UKTHLTGXSA-N
MW227.30 g/mol
LogP2.82
Rot. Bonds4

About 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid

2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid (PubChem CID 167352416) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid
PubChem CID167352416
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid
SMILESC/C(=N\OC(C)(C)C(=O)O)C1CCCCC1
InChIInChI=1S/C12H21NO3/c1-9(10-7-5-4-6-8-10)13-16-12(2,3)11(14)15/h10H,4-8H2,1-3H3,(H,14,15)/b13-9+
InChIKeyAWFBMHZVFQNZTL-UKTHLTGXSA-N
XLogP2.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.82
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)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid (CID 167352416) is 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid is C/C(=N\OC(C)(C)C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid?
The InChIKey is AWFBMHZVFQNZTL-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(10-7-5-4-6-8-10)13-16-12(2,3)11(14)15/h10H,4-8H2,1-3H3,(H,14,15)/b13-9+.
What are the key properties of 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid?
2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-cyclohexylethylideneamino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 167352416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).