ethyl 4-hydroxyimino-2-methylbutanoate

C7H13NO3 — CID 138748362

IUPACethyl 4-hydroxyimino-2-methylbutanoate
SMILESCCOC(=O)C(C)CC=NO
InChIInChI=1S/C7H13NO3/c1-3-11-7(9)6(2)4-5-8-10/h5-6,10H,3-4H2,1-2H3
InChIKeyILTJCXUJYUXZCG-UHFFFAOYSA-N
MW159.18 g/mol
LogP1.04
Rot. Bonds4

About ethyl 4-hydroxyimino-2-methylbutanoate

ethyl 4-hydroxyimino-2-methylbutanoate (PubChem CID 138748362) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is ethyl 4-hydroxyimino-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-hydroxyimino-2-methylbutanoate
PubChem CID138748362
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nameethyl 4-hydroxyimino-2-methylbutanoate
SMILESCCOC(=O)C(C)CC=NO
InChIInChI=1S/C7H13NO3/c1-3-11-7(9)6(2)4-5-8-10/h5-6,10H,3-4H2,1-2H3
InChIKeyILTJCXUJYUXZCG-UHFFFAOYSA-N
XLogP1.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 ethyl 4-hydroxyimino-2-methylbutanoate?
The IUPAC name of ethyl 4-hydroxyimino-2-methylbutanoate (CID 138748362) is ethyl 4-hydroxyimino-2-methylbutanoate.
What is the SMILES notation for ethyl 4-hydroxyimino-2-methylbutanoate?
The canonical SMILES for ethyl 4-hydroxyimino-2-methylbutanoate is CCOC(=O)C(C)CC=NO.
What is the InChIKey of ethyl 4-hydroxyimino-2-methylbutanoate?
The InChIKey is ILTJCXUJYUXZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-11-7(9)6(2)4-5-8-10/h5-6,10H,3-4H2,1-2H3.
What are the key properties of ethyl 4-hydroxyimino-2-methylbutanoate?
ethyl 4-hydroxyimino-2-methylbutanoate has a molecular weight of 159.18 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxyimino-2-methylbutanoate is sourced from PubChem (CID 138748362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).