diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate

C18H29NO4 — CID 135004443

IUPACdiethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCCCCCn1c(C)c(C(=O)OCC)c(C(=O)OCC)c1C
InChIInChI=1S/C18H29NO4/c1-6-9-10-11-12-19-13(4)15(17(20)22-7-2)16(14(19)5)18(21)23-8-3/h6-12H2,1-5H3
InChIKeyNILWYKNHBYOCRZ-UHFFFAOYSA-N
MW323.43 g/mol
LogP4.04
Rot. Bonds9

About diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 135004443) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID135004443
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namediethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCCCCCn1c(C)c(C(=O)OCC)c(C(=O)OCC)c1C
InChIInChI=1S/C18H29NO4/c1-6-9-10-11-12-19-13(4)15(17(20)22-7-2)16(14(19)5)18(21)23-8-3/h6-12H2,1-5H3
InChIKeyNILWYKNHBYOCRZ-UHFFFAOYSA-N
XLogP4.04
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 54.04
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 diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 135004443) is diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate is CCCCCCn1c(C)c(C(=O)OCC)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is NILWYKNHBYOCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-9-10-11-12-19-13(4)15(17(20)22-7-2)16(14(19)5)18(21)23-8-3/h6-12H2,1-5H3.
What are the key properties of diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate?
diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 323.43 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-hexyl-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 135004443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).