Molecular Identity
Dibutyl squarate
3,4-dibutoxycyclobut-3-ene-1,2-dione
PubChem CID: 65108
Squaric acid dibutyl ester is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It is functionally related to a squaric acid.
2D Structure
Properties
C12H18O4
Molecular Formula
226.27
Molecular Weight
g/mol
226.1205
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
52.6
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
274
Complexity
SMILES
Canonical SMILES
SMILES: CCCCOC1=C(C(=O)C1=O)OCCCCIsomeric SMILES
SMILES: CCCCOC1=C(C(=O)C1=O)OCCCCSynonyms(20)
2892-62-8Dibutyl squarate3,4-dibutoxycyclobut-3-ene-1,2-dione3,4-Dibutoxy-3-cyclobutene-1,2-dioneSquaric acid dibutyl esterSADBESquaric acid dibutylester4RTO57VG65SQX770NSC-113489CHEBI:53612SQX-770DTXSID30183113RefChem:185167DTXCID40105604
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Dibutyl squarate
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