[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate

C8H15NO3 — CID 13458928

IUPAC[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate
SMILESCC(=O)OCC(C)(C)/C(C)=N/O
InChIInChI=1S/C8H15NO3/c1-6(9-11)8(3,4)5-12-7(2)10/h11H,5H2,1-4H3/b9-6+
InChIKeyGTWFJFDWDKUNLN-RMKNXTFCSA-N
MW173.21 g/mol
LogP1.43
Rot. Bonds3

About [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate

[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate (PubChem CID 13458928) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate.

Molecular Properties

Compound Name[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate
PubChem CID13458928
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate
SMILESCC(=O)OCC(C)(C)/C(C)=N/O
InChIInChI=1S/C8H15NO3/c1-6(9-11)8(3,4)5-12-7(2)10/h11H,5H2,1-4H3/b9-6+
InChIKeyGTWFJFDWDKUNLN-RMKNXTFCSA-N
XLogP1.43
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.43
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 [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate?
The IUPAC name of [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate (CID 13458928) is [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate.
What is the SMILES notation for [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate?
The canonical SMILES for [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate is CC(=O)OCC(C)(C)/C(C)=N/O.
What is the InChIKey of [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate?
The InChIKey is GTWFJFDWDKUNLN-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(9-11)8(3,4)5-12-7(2)10/h11H,5H2,1-4H3/b9-6+.
What are the key properties of [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate?
[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate has a molecular weight of 173.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate is sourced from PubChem (CID 13458928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).