methyl 2-hydroxyimino-3,3-dimethylbutanoate

C7H13NO3 — CID 71394465

IUPACmethyl 2-hydroxyimino-3,3-dimethylbutanoate
SMILESCOC(=O)C(=NO)C(C)(C)C
InChIInChI=1S/C7H13NO3/c1-7(2,3)5(8-10)6(9)11-4/h10H,1-4H3
InChIKeyCAASGPWGYRGVCW-UHFFFAOYSA-N
MW159.18 g/mol
LogP1.04
Rot. Bonds1

About methyl 2-hydroxyimino-3,3-dimethylbutanoate

methyl 2-hydroxyimino-3,3-dimethylbutanoate (PubChem CID 71394465) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl 2-hydroxyimino-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-hydroxyimino-3,3-dimethylbutanoate
PubChem CID71394465
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl 2-hydroxyimino-3,3-dimethylbutanoate
SMILESCOC(=O)C(=NO)C(C)(C)C
InChIInChI=1S/C7H13NO3/c1-7(2,3)5(8-10)6(9)11-4/h10H,1-4H3
InChIKeyCAASGPWGYRGVCW-UHFFFAOYSA-N
XLogP1.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 methyl 2-hydroxyimino-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-hydroxyimino-3,3-dimethylbutanoate (CID 71394465) is methyl 2-hydroxyimino-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-hydroxyimino-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-hydroxyimino-3,3-dimethylbutanoate is COC(=O)C(=NO)C(C)(C)C.
What is the InChIKey of methyl 2-hydroxyimino-3,3-dimethylbutanoate?
The InChIKey is CAASGPWGYRGVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(2,3)5(8-10)6(9)11-4/h10H,1-4H3.
What are the key properties of methyl 2-hydroxyimino-3,3-dimethylbutanoate?
methyl 2-hydroxyimino-3,3-dimethylbutanoate has a molecular weight of 159.18 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxyimino-3,3-dimethylbutanoate is sourced from PubChem (CID 71394465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).