4-octoxypyridine-3-carboxylic acid

C14H21NO3 — CID 81226157

IUPAC4-octoxypyridine-3-carboxylic acid
SMILESCCCCCCCCOc1ccncc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-18-13-8-9-15-11-12(13)14(16)17/h8-9,11H,2-7,10H2,1H3,(H,16,17)
InChIKeyMDTQHSGPIKADEG-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.52
Rot. Bonds9

About 4-octoxypyridine-3-carboxylic acid

4-octoxypyridine-3-carboxylic acid (PubChem CID 81226157) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-octoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-octoxypyridine-3-carboxylic acid
PubChem CID81226157
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-octoxypyridine-3-carboxylic acid
SMILESCCCCCCCCOc1ccncc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-18-13-8-9-15-11-12(13)14(16)17/h8-9,11H,2-7,10H2,1H3,(H,16,17)
InChIKeyMDTQHSGPIKADEG-UHFFFAOYSA-N
XLogP3.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(dimethylamino)propoxy]pyridine-3-carboxylic acid
CID 81225280
4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxylic acid
CID 102383084
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
4-hexylpyridine-3-carboxylic acid
CID 54526352
2-pentoxybenzoic acid;hydrochloride
CID 70416265
5-methyl-2-nonoxybenzoic acid
CID 63463067
3-(4-methoxybutoxy)pyridine-4-carboxylic acid
CID 104646814
2,5-didodecoxybenzoic acid
CID 168826367
5-bromo-2-nonoxybenzoic acid
CID 43129492

Frequently Asked Questions

What is the IUPAC name of 4-octoxypyridine-3-carboxylic acid?
The IUPAC name of 4-octoxypyridine-3-carboxylic acid (CID 81226157) is 4-octoxypyridine-3-carboxylic acid.
What is the SMILES notation for 4-octoxypyridine-3-carboxylic acid?
The canonical SMILES for 4-octoxypyridine-3-carboxylic acid is CCCCCCCCOc1ccncc1C(=O)O.
What is the InChIKey of 4-octoxypyridine-3-carboxylic acid?
The InChIKey is MDTQHSGPIKADEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-18-13-8-9-15-11-12(13)14(16)17/h8-9,11H,2-7,10H2,1H3,(H,16,17).
What are the key properties of 4-octoxypyridine-3-carboxylic acid?
4-octoxypyridine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxypyridine-3-carboxylic acid is sourced from PubChem (CID 81226157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).