diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate

C16H25NO5 — CID 146164029

IUPACdiethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate
SMILESCCCCCCCc1noc(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C16H25NO5/c1-4-7-8-9-10-11-12-13(15(18)20-5-2)14(22-17-12)16(19)21-6-3/h4-11H2,1-3H3
InChIKeyYZDCYDFROYNRMZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.54
Rot. Bonds10

About diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate

diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate (PubChem CID 146164029) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate
PubChem CID146164029
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namediethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate
SMILESCCCCCCCc1noc(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C16H25NO5/c1-4-7-8-9-10-11-12-13(15(18)20-5-2)14(22-17-12)16(19)21-6-3/h4-11H2,1-3H3
InChIKeyYZDCYDFROYNRMZ-UHFFFAOYSA-N
XLogP3.54
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate (CID 146164029) is diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate is CCCCCCCc1noc(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is YZDCYDFROYNRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-4-7-8-9-10-11-12-13(15(18)20-5-2)14(22-17-12)16(19)21-6-3/h4-11H2,1-3H3.
What are the key properties of diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate?
diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-heptyl-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 146164029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).