methanol;methyl 2-oxoacetate

C4H8O4 — CID 87864048

IUPACmethanol;methyl 2-oxoacetate
SMILESCO.COC(=O)C=O
InChIInChI=1S/C3H4O3.CH4O/c1-6-3(5)2-4;1-2/h2H,1H3;2H,1H3
InChIKeyDPHBWKKDEFMBHK-UHFFFAOYSA-N
MW120.10 g/mol
LogP-1.03
Rot. Bonds1

About methanol;methyl 2-oxoacetate

methanol;methyl 2-oxoacetate (PubChem CID 87864048) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is methanol;methyl 2-oxoacetate.

Molecular Properties

Compound Namemethanol;methyl 2-oxoacetate
PubChem CID87864048
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Namemethanol;methyl 2-oxoacetate
SMILESCO.COC(=O)C=O
InChIInChI=1S/C3H4O3.CH4O/c1-6-3(5)2-4;1-2/h2H,1H3;2H,1H3
InChIKeyDPHBWKKDEFMBHK-UHFFFAOYSA-N
XLogP-1.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
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

methanolate;methyl 2-oxoacetate
CID 86741332
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
CID 160615105
CID 160615105
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
dimethyl octa-2,4,6-trienedioate
CID 5250542
(Z)-2,3-dimethoxybut-2-enedial
CID 89174688
ethyl 2-oxoacetate;N-methylmethanamine
CID 162730007
methyl 3-formamidoprop-2-enoate
CID 57012581
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-oxoacetate?
The IUPAC name of methanol;methyl 2-oxoacetate (CID 87864048) is methanol;methyl 2-oxoacetate.
What is the SMILES notation for methanol;methyl 2-oxoacetate?
The canonical SMILES for methanol;methyl 2-oxoacetate is CO.COC(=O)C=O.
What is the InChIKey of methanol;methyl 2-oxoacetate?
The InChIKey is DPHBWKKDEFMBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.CH4O/c1-6-3(5)2-4;1-2/h2H,1H3;2H,1H3.
What are the key properties of methanol;methyl 2-oxoacetate?
methanol;methyl 2-oxoacetate has a molecular weight of 120.10 g/mol, XLogP of -1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 2-oxoacetate is sourced from PubChem (CID 87864048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).