dibutyl cyclobutene-1,2-dicarboxylate

C14H22O4 — CID 21324528

IUPACdibutyl cyclobutene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)CC1
InChIInChI=1S/C14H22O4/c1-3-5-9-17-13(15)11-7-8-12(11)14(16)18-10-6-4-2/h3-10H2,1-2H3
InChIKeyNKWIOVVIHLKNDX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.76
Rot. Bonds8

About dibutyl cyclobutene-1,2-dicarboxylate

dibutyl cyclobutene-1,2-dicarboxylate (PubChem CID 21324528) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dibutyl cyclobutene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl cyclobutene-1,2-dicarboxylate
PubChem CID21324528
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedibutyl cyclobutene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)CC1
InChIInChI=1S/C14H22O4/c1-3-5-9-17-13(15)11-7-8-12(11)14(16)18-10-6-4-2/h3-10H2,1-2H3
InChIKeyNKWIOVVIHLKNDX-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl cyclobutene-1,2-dicarboxylate?
The IUPAC name of dibutyl cyclobutene-1,2-dicarboxylate (CID 21324528) is dibutyl cyclobutene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl cyclobutene-1,2-dicarboxylate?
The canonical SMILES for dibutyl cyclobutene-1,2-dicarboxylate is CCCCOC(=O)C1=C(C(=O)OCCCC)CC1.
What is the InChIKey of dibutyl cyclobutene-1,2-dicarboxylate?
The InChIKey is NKWIOVVIHLKNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-9-17-13(15)11-7-8-12(11)14(16)18-10-6-4-2/h3-10H2,1-2H3.
What are the key properties of dibutyl cyclobutene-1,2-dicarboxylate?
dibutyl cyclobutene-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl cyclobutene-1,2-dicarboxylate is sourced from PubChem (CID 21324528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).