methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate

C7H13NO3 — CID 121340079

IUPACmethyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)C(C)/C=N/O
InChIInChI=1S/C7H13NO3/c1-5(4-8-10)6(2)7(9)11-3/h4-6,10H,1-3H3/b8-4+
InChIKeyDUHUYTMPTRZMGR-XBXARRHUSA-N
MW159.18 g/mol
LogP0.89
Rot. Bonds3

About methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate

methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate (PubChem CID 121340079) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate
PubChem CID121340079
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)C(C)/C=N/O
InChIInChI=1S/C7H13NO3/c1-5(4-8-10)6(2)7(9)11-3/h4-6,10H,1-3H3/b8-4+
InChIKeyDUHUYTMPTRZMGR-XBXARRHUSA-N
XLogP0.89
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.89
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 (4E)-4-hydroxyimino-2,3-dimethylbutanoate?
The IUPAC name of methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate (CID 121340079) is methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate.
What is the SMILES notation for methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate?
The canonical SMILES for methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate is COC(=O)C(C)C(C)/C=N/O.
What is the InChIKey of methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate?
The InChIKey is DUHUYTMPTRZMGR-XBXARRHUSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(4-8-10)6(2)7(9)11-3/h4-6,10H,1-3H3/b8-4+.
What are the key properties of methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate?
methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate has a molecular weight of 159.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-hydroxyimino-2,3-dimethylbutanoate is sourced from PubChem (CID 121340079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).