4-hexylpyridine-3-carboxylic acid

C12H17NO2 — CID 54526352

IUPAC4-hexylpyridine-3-carboxylic acid
SMILESCCCCCCc1ccncc1C(=O)O
InChIInChI=1S/C12H17NO2/c1-2-3-4-5-6-10-7-8-13-9-11(10)12(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyYTJMPHBWGGGSQP-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.90
Rot. Bonds6

About 4-hexylpyridine-3-carboxylic acid

4-hexylpyridine-3-carboxylic acid (PubChem CID 54526352) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-hexylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-hexylpyridine-3-carboxylic acid
PubChem CID54526352
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-hexylpyridine-3-carboxylic acid
SMILESCCCCCCc1ccncc1C(=O)O
InChIInChI=1S/C12H17NO2/c1-2-3-4-5-6-10-7-8-13-9-11(10)12(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyYTJMPHBWGGGSQP-UHFFFAOYSA-N
XLogP2.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propylpyridine-3-carboxylic acid
CID 21413297
methyl 4-tridecylpyridine-3-carboxylate
CID 135057818
4-(2-octyldodecyl)pyridine-3-carboxylic acid
CID 23053579
4-(2-iodoethyl)pyridine-3-carboxylic acid
CID 174800330
4-octoxypyridine-3-carboxylic acid
CID 81226157
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
4-heptyl-3-methylpyridine
CID 143666243
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
3-methoxy-4-pentylpyridine
CID 170214218
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
2-heptadecylterephthalic acid
CID 19597057

Frequently Asked Questions

What is the IUPAC name of 4-hexylpyridine-3-carboxylic acid?
The IUPAC name of 4-hexylpyridine-3-carboxylic acid (CID 54526352) is 4-hexylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-hexylpyridine-3-carboxylic acid?
The canonical SMILES for 4-hexylpyridine-3-carboxylic acid is CCCCCCc1ccncc1C(=O)O.
What is the InChIKey of 4-hexylpyridine-3-carboxylic acid?
The InChIKey is YTJMPHBWGGGSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-4-5-6-10-7-8-13-9-11(10)12(14)15/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-hexylpyridine-3-carboxylic acid?
4-hexylpyridine-3-carboxylic acid has a molecular weight of 207.27 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylpyridine-3-carboxylic acid is sourced from PubChem (CID 54526352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).