4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid

C22H37NO4 — CID 54518944

IUPAC4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)OCN1C=CC(C)=C(C(=O)O)C1
InChIInChI=1S/C22H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(24)27-18-23-16-15-19(2)20(17-23)22(25)26/h15-16H,3-14,17-18H2,1-2H3,(H,25,26)
InChIKeyYOJZRKWANDNPCD-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.42
Rot. Bonds15

About 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid

4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 54518944) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid
PubChem CID54518944
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)OCN1C=CC(C)=C(C(=O)O)C1
InChIInChI=1S/C22H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(24)27-18-23-16-15-19(2)20(17-23)22(25)26/h15-16H,3-14,17-18H2,1-2H3,(H,25,26)
InChIKeyYOJZRKWANDNPCD-UHFFFAOYSA-N
XLogP5.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride
CID 70552212
(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate
CID 57210915
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
acetic acid;ethyl octanoate
CID 173135916
morpholin-4-ylmethyl hexadecanoate
CID 86303252
ethyl decanoate;methanol
CID 161391102
ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
CID 11142091
[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
CID 13014288

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid (CID 54518944) is 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid is CCCCCCCCCCCCCC(=O)OCN1C=CC(C)=C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is YOJZRKWANDNPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(24)27-18-23-16-15-19(2)20(17-23)22(25)26/h15-16H,3-14,17-18H2,1-2H3,(H,25,26).
What are the key properties of 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid?
4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 379.54 g/mol, XLogP of 5.42, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 54518944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).