4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid

C23H37NO4 — CID 67861434

IUPAC4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid
SMILESCCCCCCCCCCCCCCOc1ccc(=O)[nH]c1C=CCC(=O)O
InChIInChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-28-21-17-18-22(25)24-20(21)15-14-16-23(26)27/h14-15,17-18H,2-13,16,19H2,1H3,(H,24,25)(H,26,27)
InChIKeyLHLKLFPMJLTXBI-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.94
Rot. Bonds17

About 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid

4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid (PubChem CID 67861434) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid
PubChem CID67861434
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid
SMILESCCCCCCCCCCCCCCOc1ccc(=O)[nH]c1C=CCC(=O)O
InChIInChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-28-21-17-18-22(25)24-20(21)15-14-16-23(26)27/h14-15,17-18H,2-13,16,19H2,1H3,(H,24,25)(H,26,27)
InChIKeyLHLKLFPMJLTXBI-UHFFFAOYSA-N
XLogP5.94
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid?
The IUPAC name of 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid (CID 67861434) is 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid.
What is the SMILES notation for 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid?
The canonical SMILES for 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid is CCCCCCCCCCCCCCOc1ccc(=O)[nH]c1C=CCC(=O)O.
What is the InChIKey of 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid?
The InChIKey is LHLKLFPMJLTXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-28-21-17-18-22(25)24-20(21)15-14-16-23(26)27/h14-15,17-18H,2-13,16,19H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid?
4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid has a molecular weight of 391.55 g/mol, XLogP of 5.94, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-3-tetradecoxy-1H-pyridin-2-yl)but-3-enoic acid is sourced from PubChem (CID 67861434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).