dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate

C15H24O5 — CID 19980687

IUPACdibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)OCCC1
InChIInChI=1S/C15H24O5/c1-3-5-9-19-14(16)12-8-7-11-18-13(12)15(17)20-10-6-4-2/h3-11H2,1-2H3
InChIKeyIRGBJRUJEMCPEK-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.74
Rot. Bonds8

About dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate

dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate (PubChem CID 19980687) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate.

Molecular Properties

Compound Namedibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate
PubChem CID19980687
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namedibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)OCCC1
InChIInChI=1S/C15H24O5/c1-3-5-9-19-14(16)12-8-7-11-18-13(12)15(17)20-10-6-4-2/h3-11H2,1-2H3
InChIKeyIRGBJRUJEMCPEK-UHFFFAOYSA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,4-dihydro-2H-pyran-5,6-dicarboxylate?
The IUPAC name of dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate (CID 19980687) is dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate.
What is the SMILES notation for dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate?
The canonical SMILES for dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate is CCCCOC(=O)C1=C(C(=O)OCCCC)OCCC1.
What is the InChIKey of dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate?
The InChIKey is IRGBJRUJEMCPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-5-9-19-14(16)12-8-7-11-18-13(12)15(17)20-10-6-4-2/h3-11H2,1-2H3.
What are the key properties of dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate?
dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate is sourced from PubChem (CID 19980687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).