dimethyl oxalate

C4H6O4 — CID 11120

IUPACdimethyl oxalate
SMILESCOC(=O)C(=O)OC
InChIInChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3
InChIKeyLOMVENUNSWAXEN-UHFFFAOYSA-N
MW118.09 g/mol
LogP-0.67
Rot. Bonds

About dimethyl oxalate

dimethyl oxalate (PubChem CID 11120) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is dimethyl oxalate.

Molecular Properties

Compound Namedimethyl oxalate
PubChem CID11120
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Namedimethyl oxalate
SMILESCOC(=O)C(=O)OC
InChIInChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3
InChIKeyLOMVENUNSWAXEN-UHFFFAOYSA-N
XLogP-0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl oxalate;hydrochloride
CID 172754902
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
CID 87704486
CID 87704486
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
ethane;2-methoxy-2-oxoacetic acid
CID 175061457
dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
CID 6914047
ethane;methyl 2-oxopropanoate
CID 142946473
methyl 2-oxopropanoate;hydrate
CID 172759960
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
dimethyl (Z)-2,5-dioxohex-3-enedioate
CID 139974198

Frequently Asked Questions

What is the IUPAC name of dimethyl oxalate?
The IUPAC name of dimethyl oxalate (CID 11120) is dimethyl oxalate.
What is the SMILES notation for dimethyl oxalate?
The canonical SMILES for dimethyl oxalate is COC(=O)C(=O)OC.
What is the InChIKey of dimethyl oxalate?
The InChIKey is LOMVENUNSWAXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3.
What are the key properties of dimethyl oxalate?
dimethyl oxalate has a molecular weight of 118.09 g/mol, XLogP of -0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl oxalate is sourced from PubChem (CID 11120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).