4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride

C17H28ClNO4 — CID 70552212

IUPAC4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride
SMILESCCCCCCCC(=O)OCN1C=CC(CC)=C(C(=O)O)C1.Cl
InChIInChI=1S/C17H27NO4.ClH/c1-3-5-6-7-8-9-16(19)22-13-18-11-10-14(4-2)15(12-18)17(20)21;/h10-11H,3-9,12-13H2,1-2H3,(H,20,21);1H
InChIKeyKUBGWQAYHBMKRE-UHFFFAOYSA-N
MW345.87 g/mol
LogP3.89
Rot. Bonds10

About 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride

4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride (PubChem CID 70552212) has the molecular formula C17H28ClNO4 and a molecular weight of 345.87 g/mol. Its IUPAC name is 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride
PubChem CID70552212
Molecular FormulaC17H28ClNO4
Molecular Weight345.87 g/mol
Exact Mass345.17
IUPAC Name4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride
SMILESCCCCCCCC(=O)OCN1C=CC(CC)=C(C(=O)O)C1.Cl
InChIInChI=1S/C17H27NO4.ClH/c1-3-5-6-7-8-9-16(19)22-13-18-11-10-14(4-2)15(12-18)17(20)21;/h10-11H,3-9,12-13H2,1-2H3,(H,20,21);1H
InChIKeyKUBGWQAYHBMKRE-UHFFFAOYSA-N
XLogP3.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.89
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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Related Compounds

4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid
CID 54518944
(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate
CID 57210915
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
morpholin-4-ylmethyl hexadecanoate
CID 86303252
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
CID 13014288
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride (CID 70552212) is 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride is CCCCCCCC(=O)OCN1C=CC(CC)=C(C(=O)O)C1.Cl.
What is the InChIKey of 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is KUBGWQAYHBMKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.ClH/c1-3-5-6-7-8-9-16(19)22-13-18-11-10-14(4-2)15(12-18)17(20)21;/h10-11H,3-9,12-13H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride?
4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70552212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).