dibutyl 2H-furan-5,5-dicarboxylate

C14H22O5 — CID 175048971

IUPACdibutyl 2H-furan-5,5-dicarboxylate
SMILESCCCCOC(=O)C1(C(=O)OCCCC)C=CCO1
InChIInChI=1S/C14H22O5/c1-3-5-9-17-12(15)14(8-7-11-19-14)13(16)18-10-6-4-2/h7-8H,3-6,9-11H2,1-2H3
InChIKeyNFPYAUQTTSQTAP-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.00
Rot. Bonds8

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

dibutyl 2H-furan-5,5-dicarboxylate (PubChem CID 175048971) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is dibutyl 2H-furan-5,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2H-furan-5,5-dicarboxylate
PubChem CID175048971
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namedibutyl 2H-furan-5,5-dicarboxylate
SMILESCCCCOC(=O)C1(C(=O)OCCCC)C=CCO1
InChIInChI=1S/C14H22O5/c1-3-5-9-17-12(15)14(8-7-11-19-14)13(16)18-10-6-4-2/h7-8H,3-6,9-11H2,1-2H3
InChIKeyNFPYAUQTTSQTAP-UHFFFAOYSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dibutyl 2H-furan-5,5-dicarboxylate?
The IUPAC name of dibutyl 2H-furan-5,5-dicarboxylate (CID 175048971) is dibutyl 2H-furan-5,5-dicarboxylate.
What is the SMILES notation for dibutyl 2H-furan-5,5-dicarboxylate?
The canonical SMILES for dibutyl 2H-furan-5,5-dicarboxylate is CCCCOC(=O)C1(C(=O)OCCCC)C=CCO1.
What is the InChIKey of dibutyl 2H-furan-5,5-dicarboxylate?
The InChIKey is NFPYAUQTTSQTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-5-9-17-12(15)14(8-7-11-19-14)13(16)18-10-6-4-2/h7-8H,3-6,9-11H2,1-2H3.
What are the key properties of dibutyl 2H-furan-5,5-dicarboxylate?
dibutyl 2H-furan-5,5-dicarboxylate has a molecular weight of 270.32 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2H-furan-5,5-dicarboxylate is sourced from PubChem (CID 175048971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).