2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid

C18H27NO5 — CID 176683313

IUPAC2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CCCCCCCOc1ncccc1C(=O)O
InChIInChI=1S/C18H27NO5/c1-18(2,3)24-15(20)11-7-5-4-6-8-13-23-16-14(17(21)22)10-9-12-19-16/h9-10,12H,4-8,11,13H2,1-3H3,(H,21,22)
InChIKeyIPLWKFNJLYFSNL-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.84
Rot. Bonds10

About 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid

2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid (PubChem CID 176683313) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid
PubChem CID176683313
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CCCCCCCOc1ncccc1C(=O)O
InChIInChI=1S/C18H27NO5/c1-18(2,3)24-15(20)11-7-5-4-6-8-13-23-16-14(17(21)22)10-9-12-19-16/h9-10,12H,4-8,11,13H2,1-3H3,(H,21,22)
InChIKeyIPLWKFNJLYFSNL-UHFFFAOYSA-N
XLogP3.84
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid (CID 176683313) is 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)CCCCCCCOc1ncccc1C(=O)O.
What is the InChIKey of 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid?
The InChIKey is IPLWKFNJLYFSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-18(2,3)24-15(20)11-7-5-4-6-8-13-23-16-14(17(21)22)10-9-12-19-16/h9-10,12H,4-8,11,13H2,1-3H3,(H,21,22).
What are the key properties of 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid?
2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 176683313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).