6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid

C12H17NO4 — CID 103486126

IUPAC6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid
SMILESCCOCC(C)OCc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H17NO4/c1-3-16-7-9(2)17-8-11-5-4-10(6-13-11)12(14)15/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyVDZULLJSFYWSRN-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.72
Rot. Bonds7

About 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid

6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid (PubChem CID 103486126) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid
PubChem CID103486126
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid
SMILESCCOCC(C)OCc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H17NO4/c1-3-16-7-9(2)17-8-11-5-4-10(6-13-11)12(14)15/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyVDZULLJSFYWSRN-UHFFFAOYSA-N
XLogP1.72
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl Nicotinate
CID 69188
Dipropyl isocinchomeronate
CID 8693
2,5-Pyridinedicarboxylic acid
CID 7493
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Nicametate
CID 71650
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
(Tetrahydro-2-furanyl)methyl 3-pyridinecarboxylate
CID 6260
Octyl nicotinate
CID 96462
Nicotinic acid, pentyl ester
CID 348507

Frequently Asked Questions

What is the IUPAC name of 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid (CID 103486126) is 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid is CCOCC(C)OCc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid?
The InChIKey is VDZULLJSFYWSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-16-7-9(2)17-8-11-5-4-10(6-13-11)12(14)15/h4-6,9H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid?
6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethoxypropan-2-yloxymethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 103486126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).