2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid

C14H21NO4 — CID 82056122

IUPAC2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid
SMILESCCCCCCOc1cccn(C(C)C(=O)O)c1=O
InChIInChI=1S/C14H21NO4/c1-3-4-5-6-10-19-12-8-7-9-15(13(12)16)11(2)14(17)18/h7-9,11H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyCGFVOBQLZJURTJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.45
Rot. Bonds8

About 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid

2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid (PubChem CID 82056122) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid
PubChem CID82056122
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid
SMILESCCCCCCOc1cccn(C(C)C(=O)O)c1=O
InChIInChI=1S/C14H21NO4/c1-3-4-5-6-10-19-12-8-7-9-15(13(12)16)11(2)14(17)18/h7-9,11H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyCGFVOBQLZJURTJ-UHFFFAOYSA-N
XLogP2.45
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid?
The IUPAC name of 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid (CID 82056122) is 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid.
What is the SMILES notation for 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid?
The canonical SMILES for 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid is CCCCCCOc1cccn(C(C)C(=O)O)c1=O.
What is the InChIKey of 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid?
The InChIKey is CGFVOBQLZJURTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-5-6-10-19-12-8-7-9-15(13(12)16)11(2)14(17)18/h7-9,11H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid?
2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexoxy-2-oxo-1-pyridinyl)propanoic acid is sourced from PubChem (CID 82056122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).