methyl 2,4-dioxooxolane-3-carboxylate

C6H6O5 — CID 50924417

IUPACmethyl 2,4-dioxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)COC1=O
InChIInChI=1S/C6H6O5/c1-10-5(8)4-3(7)2-11-6(4)9/h4H,2H2,1H3
InChIKeyOUAZGUKSJKVGNP-UHFFFAOYSA-N
MW158.11 g/mol
LogP-1.10
Rot. Bonds1

About methyl 2,4-dioxooxolane-3-carboxylate

methyl 2,4-dioxooxolane-3-carboxylate (PubChem CID 50924417) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is methyl 2,4-dioxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxooxolane-3-carboxylate
PubChem CID50924417
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Namemethyl 2,4-dioxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)COC1=O
InChIInChI=1S/C6H6O5/c1-10-5(8)4-3(7)2-11-6(4)9/h4H,2H2,1H3
InChIKeyOUAZGUKSJKVGNP-UHFFFAOYSA-N
XLogP-1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxooxolane-3-carboxylate?
The IUPAC name of methyl 2,4-dioxooxolane-3-carboxylate (CID 50924417) is methyl 2,4-dioxooxolane-3-carboxylate.
What is the SMILES notation for methyl 2,4-dioxooxolane-3-carboxylate?
The canonical SMILES for methyl 2,4-dioxooxolane-3-carboxylate is COC(=O)C1C(=O)COC1=O.
What is the InChIKey of methyl 2,4-dioxooxolane-3-carboxylate?
The InChIKey is OUAZGUKSJKVGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c1-10-5(8)4-3(7)2-11-6(4)9/h4H,2H2,1H3.
What are the key properties of methyl 2,4-dioxooxolane-3-carboxylate?
methyl 2,4-dioxooxolane-3-carboxylate has a molecular weight of 158.11 g/mol, XLogP of -1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxooxolane-3-carboxylate is sourced from PubChem (CID 50924417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).