methanolate;methyl 2-oxoacetate

C4H7O4- — CID 86741332

IUPACmethanolate;methyl 2-oxoacetate
SMILESCOC(=O)C=O.C[O-]
InChIInChI=1S/C3H4O3.CH3O/c1-6-3(5)2-4;1-2/h2H,1H3;1H3/q;-1
InChIKeyYSUMXUONRIMQEM-UHFFFAOYSA-N
MW119.10 g/mol
LogP-1.67
Rot. Bonds1

About methanolate;methyl 2-oxoacetate

methanolate;methyl 2-oxoacetate (PubChem CID 86741332) has the molecular formula C4H7O4- and a molecular weight of 119.10 g/mol. Its IUPAC name is methanolate;methyl 2-oxoacetate.

Molecular Properties

Compound Namemethanolate;methyl 2-oxoacetate
PubChem CID86741332
Molecular FormulaC4H7O4-
Molecular Weight119.10 g/mol
Exact Mass119.03
IUPAC Namemethanolate;methyl 2-oxoacetate
SMILESCOC(=O)C=O.C[O-]
InChIInChI=1S/C3H4O3.CH3O/c1-6-3(5)2-4;1-2/h2H,1H3;1H3/q;-1
InChIKeyYSUMXUONRIMQEM-UHFFFAOYSA-N
XLogP-1.67
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.10
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methanol;methyl 2-oxoacetate
CID 87864048
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(Z)-2,3-dimethoxybut-2-enedial
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ethyl 2-oxoacetate;N-methylmethanamine
CID 162730007
methyl 3-formamidoprop-2-enoate
CID 57012581
but-2-enedioic acid;dimethyl but-2-enedioate
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N-methylmethanamine;methyl prop-2-enoate
CID 160519545

Frequently Asked Questions

What is the IUPAC name of methanolate;methyl 2-oxoacetate?
The IUPAC name of methanolate;methyl 2-oxoacetate (CID 86741332) is methanolate;methyl 2-oxoacetate.
What is the SMILES notation for methanolate;methyl 2-oxoacetate?
The canonical SMILES for methanolate;methyl 2-oxoacetate is COC(=O)C=O.C[O-].
What is the InChIKey of methanolate;methyl 2-oxoacetate?
The InChIKey is YSUMXUONRIMQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.CH3O/c1-6-3(5)2-4;1-2/h2H,1H3;1H3/q;-1.
What are the key properties of methanolate;methyl 2-oxoacetate?
methanolate;methyl 2-oxoacetate has a molecular weight of 119.10 g/mol, XLogP of -1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanolate;methyl 2-oxoacetate is sourced from PubChem (CID 86741332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).