4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate

C15H25NO3 — CID 4617172

IUPAC4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate
SMILESCC[NH+](CC)Cc1c(CC(C)C)oc(C)c1C(=O)[O-]
InChIInChI=1S/C15H25NO3/c1-6-16(7-2)9-12-13(8-10(3)4)19-11(5)14(12)15(17)18/h10H,6-9H2,1-5H3,(H,17,18)
InChIKeyHFZOCCWWXYPZDV-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.57
Rot. Bonds7

About 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate

4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate (PubChem CID 4617172) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate.

Molecular Properties

Compound Name4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate
PubChem CID4617172
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate
SMILESCC[NH+](CC)Cc1c(CC(C)C)oc(C)c1C(=O)[O-]
InChIInChI=1S/C15H25NO3/c1-6-16(7-2)9-12-13(8-10(3)4)19-11(5)14(12)15(17)18/h10H,6-9H2,1-5H3,(H,17,18)
InChIKeyHFZOCCWWXYPZDV-UHFFFAOYSA-N
XLogP0.57
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate?
The IUPAC name of 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate (CID 4617172) is 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate.
What is the SMILES notation for 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate?
The canonical SMILES for 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate is CC[NH+](CC)Cc1c(CC(C)C)oc(C)c1C(=O)[O-].
What is the InChIKey of 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate?
The InChIKey is HFZOCCWWXYPZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-6-16(7-2)9-12-13(8-10(3)4)19-11(5)14(12)15(17)18/h10H,6-9H2,1-5H3,(H,17,18).
What are the key properties of 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate?
4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diethylazaniumyl)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylate is sourced from PubChem (CID 4617172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).