2-(3-pyridin-4-ylpropoxy)hexanoic acid

C14H21NO3 — CID 113373469

IUPAC2-(3-pyridin-4-ylpropoxy)hexanoic acid
SMILESCCCCC(OCCCc1ccncc1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-2-3-6-13(14(16)17)18-11-4-5-12-7-9-15-10-8-12/h7-10,13H,2-6,11H2,1H3,(H,16,17)
InChIKeyXLCNSMTUEJMXIO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.67
Rot. Bonds9

About 2-(3-pyridin-4-ylpropoxy)hexanoic acid

2-(3-pyridin-4-ylpropoxy)hexanoic acid (PubChem CID 113373469) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(3-pyridin-4-ylpropoxy)hexanoic acid.

Molecular Properties

Compound Name2-(3-pyridin-4-ylpropoxy)hexanoic acid
PubChem CID113373469
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(3-pyridin-4-ylpropoxy)hexanoic acid
SMILESCCCCC(OCCCc1ccncc1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-2-3-6-13(14(16)17)18-11-4-5-12-7-9-15-10-8-12/h7-10,13H,2-6,11H2,1H3,(H,16,17)
InChIKeyXLCNSMTUEJMXIO-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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

Isbogrel
CID 5284442
3-(Pyridin-4-yl)propanoic acid
CID 233243
3-(Pyridin-3-yl)propanoic acid
CID 259624
Ethyl 3-pyridylacetate
CID 96490
3-Pyridinebutanoic acid
CID 114
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
Methyl pyridine-3-acetate
CID 96475
CID 12904539
CID 12904539
methyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417302
Ethyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417304
Pyridin-4-yl-acetic acid cyclohexyl ester
CID 21682806
Pyridin-4-yl-acetic acid 4-ethyl-cyclohexyl ester
CID 44334580

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-4-ylpropoxy)hexanoic acid?
The IUPAC name of 2-(3-pyridin-4-ylpropoxy)hexanoic acid (CID 113373469) is 2-(3-pyridin-4-ylpropoxy)hexanoic acid.
What is the SMILES notation for 2-(3-pyridin-4-ylpropoxy)hexanoic acid?
The canonical SMILES for 2-(3-pyridin-4-ylpropoxy)hexanoic acid is CCCCC(OCCCc1ccncc1)C(=O)O.
What is the InChIKey of 2-(3-pyridin-4-ylpropoxy)hexanoic acid?
The InChIKey is XLCNSMTUEJMXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-6-13(14(16)17)18-11-4-5-12-7-9-15-10-8-12/h7-10,13H,2-6,11H2,1H3,(H,16,17).
What are the key properties of 2-(3-pyridin-4-ylpropoxy)hexanoic acid?
2-(3-pyridin-4-ylpropoxy)hexanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-4-ylpropoxy)hexanoic acid is sourced from PubChem (CID 113373469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).