methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate

C7H12ClNO4 — CID 163201012

IUPACmethyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate
SMILESCCON=C(Cl)CC(O)C(=O)OC
InChIInChI=1S/C7H12ClNO4/c1-3-13-9-6(8)4-5(10)7(11)12-2/h5,10H,3-4H2,1-2H3
InChIKeyUAUCTGPGKOMSCM-UHFFFAOYSA-N
MW209.63 g/mol
LogP0.50
Rot. Bonds5

About methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate

methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate (PubChem CID 163201012) has the molecular formula C7H12ClNO4 and a molecular weight of 209.63 g/mol. Its IUPAC name is methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate
PubChem CID163201012
Molecular FormulaC7H12ClNO4
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Namemethyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate
SMILESCCON=C(Cl)CC(O)C(=O)OC
InChIInChI=1S/C7H12ClNO4/c1-3-13-9-6(8)4-5(10)7(11)12-2/h5,10H,3-4H2,1-2H3
InChIKeyUAUCTGPGKOMSCM-UHFFFAOYSA-N
XLogP0.50
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-chloro-4-ethoxyimino-2-hydroxybutanoate?
The IUPAC name of methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate (CID 163201012) is methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate.
What is the SMILES notation for methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate?
The canonical SMILES for methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate is CCON=C(Cl)CC(O)C(=O)OC.
What is the InChIKey of methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate?
The InChIKey is UAUCTGPGKOMSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO4/c1-3-13-9-6(8)4-5(10)7(11)12-2/h5,10H,3-4H2,1-2H3.
What are the key properties of methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate?
methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate has a molecular weight of 209.63 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-4-ethoxyimino-2-hydroxybutanoate is sourced from PubChem (CID 163201012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).