methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate

C7H13NO3 — CID 24976905

IUPACmethyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)/C(C)=N/O
InChIInChI=1S/C7H13NO3/c1-5(8-10)7(2,3)6(9)11-4/h10H,1-4H3/b8-5+
InChIKeyHMBWYQVTPRIJPC-VMPITWQZSA-N
MW159.18 g/mol
LogP1.04
Rot. Bonds2

About methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate

methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate (PubChem CID 24976905) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate
PubChem CID24976905
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)/C(C)=N/O
InChIInChI=1S/C7H13NO3/c1-5(8-10)7(2,3)6(9)11-4/h10H,1-4H3/b8-5+
InChIKeyHMBWYQVTPRIJPC-VMPITWQZSA-N
XLogP1.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 (3E)-3-hydroxyimino-2,2-dimethylbutanoate?
The IUPAC name of methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate (CID 24976905) is methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate.
What is the SMILES notation for methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate?
The canonical SMILES for methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate is COC(=O)C(C)(C)/C(C)=N/O.
What is the InChIKey of methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate?
The InChIKey is HMBWYQVTPRIJPC-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(8-10)7(2,3)6(9)11-4/h10H,1-4H3/b8-5+.
What are the key properties of methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate?
methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate has a molecular weight of 159.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-hydroxyimino-2,2-dimethylbutanoate is sourced from PubChem (CID 24976905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).