dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate

C11H14O6 — CID 100947329

IUPACdimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(COC(C)=O)C1
InChIInChI=1S/C11H14O6/c1-6(12)17-5-7-4-8(10(13)15-2)9(7)11(14)16-3/h7H,4-5H2,1-3H3
InChIKeyZZEWJRSOAGPFEK-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.21
Rot. Bonds4

About dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate

dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate (PubChem CID 100947329) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate
PubChem CID100947329
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namedimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(COC(C)=O)C1
InChIInChI=1S/C11H14O6/c1-6(12)17-5-7-4-8(10(13)15-2)9(7)11(14)16-3/h7H,4-5H2,1-3H3
InChIKeyZZEWJRSOAGPFEK-UHFFFAOYSA-N
XLogP0.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate (CID 100947329) is dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(COC(C)=O)C1.
What is the InChIKey of dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate?
The InChIKey is ZZEWJRSOAGPFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-6(12)17-5-7-4-8(10(13)15-2)9(7)11(14)16-3/h7H,4-5H2,1-3H3.
What are the key properties of dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate?
dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate has a molecular weight of 242.23 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate is sourced from PubChem (CID 100947329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).