dimethyl 2H-furan-5,5-dicarboxylate

C8H10O5 — CID 175046304

IUPACdimethyl 2H-furan-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CCO1
InChIInChI=1S/C8H10O5/c1-11-6(9)8(7(10)12-2)4-3-5-13-8/h3-4H,5H2,1-2H3
InChIKeyJKVYNRCDBPMKQV-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.34
Rot. Bonds2

About dimethyl 2H-furan-5,5-dicarboxylate

dimethyl 2H-furan-5,5-dicarboxylate (PubChem CID 175046304) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is dimethyl 2H-furan-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2H-furan-5,5-dicarboxylate
PubChem CID175046304
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namedimethyl 2H-furan-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CCO1
InChIInChI=1S/C8H10O5/c1-11-6(9)8(7(10)12-2)4-3-5-13-8/h3-4H,5H2,1-2H3
InChIKeyJKVYNRCDBPMKQV-UHFFFAOYSA-N
XLogP-0.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2H-furan-5,5-dicarboxylate?
The IUPAC name of dimethyl 2H-furan-5,5-dicarboxylate (CID 175046304) is dimethyl 2H-furan-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 2H-furan-5,5-dicarboxylate?
The canonical SMILES for dimethyl 2H-furan-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)C=CCO1.
What is the InChIKey of dimethyl 2H-furan-5,5-dicarboxylate?
The InChIKey is JKVYNRCDBPMKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-11-6(9)8(7(10)12-2)4-3-5-13-8/h3-4H,5H2,1-2H3.
What are the key properties of dimethyl 2H-furan-5,5-dicarboxylate?
dimethyl 2H-furan-5,5-dicarboxylate has a molecular weight of 186.16 g/mol, XLogP of -0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2H-furan-5,5-dicarboxylate is sourced from PubChem (CID 175046304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).