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5-(Ethoxymethyl)-4,5-dihydroisoxazole-3-carboxylic acid

HCID 66831742
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOCC1CC(C(=O)O)=NO1
InChIKey
XTKWPPBEBAXSBB-UHFFFAOYSA-N
Molecular formula
C7H11NO4
Average molar mass
173.17 g/mol

Names & identifiers

Preferred name
5-(Ethoxymethyl)-4,5-dihydroisoxazole-3-carboxylic acid
IUPAC
5-(ethoxymethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

Names & synonyms

SCHEMBL892028XTKWPPBEBAXSBB-UHFFFAOYSA-N5-(ethoxymethyl)-4,5-dihydroisoxazole-3-carboxylic acid

Database identifiers

PubChem CID
66831742

Properties

Computed structural properties

XLogP
0
Topological polar surface area
68.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
12
Formal charge
0
Complexity
202

Related reactions

6 records
New reaction record
HRID 58541 reaction equation
HRID 58541As productuspto-grants-2016_09
HRID 58787 reaction equation
HRID 58787As reactantuspto-grants-2016_09
HRID 155194 reaction equation
HRID 155194As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 940550 reaction equation
HRID 940550As productValidation data from https://doi.org/10.1039/C8SC04228D
HRID 1918528 reaction equation
HRID 1918528As productuspto-grants-2013_12
HRID 1918778 reaction equation
HRID 1918778As reactantuspto-grants-2013_12

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes