propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate

C8H17NO4 — CID 145423932

IUPACpropan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate
SMILESCC(C)OC(=O)C(C)CCONO
InChIInChI=1S/C8H17NO4/c1-6(2)13-8(10)7(3)4-5-12-9-11/h6-7,9,11H,4-5H2,1-3H3
InChIKeyJTXGBJSHFYOLJJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.87
Rot. Bonds6

About propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate

propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate (PubChem CID 145423932) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate
PubChem CID145423932
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Namepropan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate
SMILESCC(C)OC(=O)C(C)CCONO
InChIInChI=1S/C8H17NO4/c1-6(2)13-8(10)7(3)4-5-12-9-11/h6-7,9,11H,4-5H2,1-3H3
InChIKeyJTXGBJSHFYOLJJ-UHFFFAOYSA-N
XLogP0.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate?
The IUPAC name of propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate (CID 145423932) is propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate.
What is the SMILES notation for propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate?
The canonical SMILES for propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate is CC(C)OC(=O)C(C)CCONO.
What is the InChIKey of propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate?
The InChIKey is JTXGBJSHFYOLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-6(2)13-8(10)7(3)4-5-12-9-11/h6-7,9,11H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate?
propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate has a molecular weight of 191.23 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate is sourced from PubChem (CID 145423932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).