2-methanidyloxyacetate;methanolate

C4H7O4-3 — CID 90717089

IUPAC2-methanidyloxyacetate;methanolate
SMILESC[O-].[CH2-]OCC(=O)[O-]
InChIInChI=1S/C3H5O3.CH3O/c1-6-2-3(4)5;1-2/h1-2H2,(H,4,5);1H3/q2*-1/p-1
InChIKeyDOJMDSGJPHEMBV-UHFFFAOYSA-M
MW119.10 g/mol
LogP-2.48
Rot. Bonds2

About 2-methanidyloxyacetate;methanolate

2-methanidyloxyacetate;methanolate (PubChem CID 90717089) has the molecular formula C4H7O4-3 and a molecular weight of 119.10 g/mol. Its IUPAC name is 2-methanidyloxyacetate;methanolate.

Molecular Properties

Compound Name2-methanidyloxyacetate;methanolate
PubChem CID90717089
Molecular FormulaC4H7O4-3
Molecular Weight119.10 g/mol
Exact Mass119.04
IUPAC Name2-methanidyloxyacetate;methanolate
SMILESC[O-].[CH2-]OCC(=O)[O-]
InChIInChI=1S/C3H5O3.CH3O/c1-6-2-3(4)5;1-2/h1-2H2,(H,4,5);1H3/q2*-1/p-1
InChIKeyDOJMDSGJPHEMBV-UHFFFAOYSA-M
XLogP-2.48
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.10
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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carbon monoxide;2-(carboxylatomethoxy)acetate;ruthenium(2+)
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2-(2-hydroxyethoxy)acetate
CID 22628635
magnesium;methanolate;acetate
CID 140982127
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CID 19028340
potassium 2-aminooxyacetate
CID 167313621
tetrakis(2-(carboxylatomethoxy)acetate);tetrakis(2-oxoacetate);zirconium;tris(zirconium(4+))
CID 173204287
indium(1+);propanoate
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trisodium;propanoate
CID 86625665

Frequently Asked Questions

What is the IUPAC name of 2-methanidyloxyacetate;methanolate?
The IUPAC name of 2-methanidyloxyacetate;methanolate (CID 90717089) is 2-methanidyloxyacetate;methanolate.
What is the SMILES notation for 2-methanidyloxyacetate;methanolate?
The canonical SMILES for 2-methanidyloxyacetate;methanolate is C[O-].[CH2-]OCC(=O)[O-].
What is the InChIKey of 2-methanidyloxyacetate;methanolate?
The InChIKey is DOJMDSGJPHEMBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5O3.CH3O/c1-6-2-3(4)5;1-2/h1-2H2,(H,4,5);1H3/q2*-1/p-1.
What are the key properties of 2-methanidyloxyacetate;methanolate?
2-methanidyloxyacetate;methanolate has a molecular weight of 119.10 g/mol, XLogP of -2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanidyloxyacetate;methanolate is sourced from PubChem (CID 90717089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).