3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide

C14H21NO6 — CID 130410727

IUPAC3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCOC)oc(CO)cc1=O
InChIInChI=1S/C14H21NO6/c1-3-4-6-20-12-11(17)8-10(9-16)21-13(12)14(18)15-5-7-19-2/h8,16H,3-7,9H2,1-2H3,(H,15,18)
InChIKeyUKAAKPLDSVQTBP-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.69
Rot. Bonds9

About 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide

3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide (PubChem CID 130410727) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide.

Molecular Properties

Compound Name3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide
PubChem CID130410727
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCOC)oc(CO)cc1=O
InChIInChI=1S/C14H21NO6/c1-3-4-6-20-12-11(17)8-10(9-16)21-13(12)14(18)15-5-7-19-2/h8,16H,3-7,9H2,1-2H3,(H,15,18)
InChIKeyUKAAKPLDSVQTBP-UHFFFAOYSA-N
XLogP0.69
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
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 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide?
The IUPAC name of 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide (CID 130410727) is 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide.
What is the SMILES notation for 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide?
The canonical SMILES for 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide is CCCCOc1c(C(=O)NCCOC)oc(CO)cc1=O.
What is the InChIKey of 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide?
The InChIKey is UKAAKPLDSVQTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-3-4-6-20-12-11(17)8-10(9-16)21-13(12)14(18)15-5-7-19-2/h8,16H,3-7,9H2,1-2H3,(H,15,18).
What are the key properties of 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide?
3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide has a molecular weight of 299.32 g/mol, XLogP of 0.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-6-(hydroxymethyl)-N-(2-methoxyethyl)-4-oxopyran-2-carboxamide is sourced from PubChem (CID 130410727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).