4-(2-octyldodecyl)pyridine-3-carboxylic acid

C26H45NO2 — CID 23053579

IUPAC4-(2-octyldodecyl)pyridine-3-carboxylic acid
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1ccncc1C(=O)O
InChIInChI=1S/C26H45NO2/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)21-24-19-20-27-22-25(24)26(28)29/h19-20,22-23H,3-18,21H2,1-2H3,(H,28,29)
InChIKeyFEHIEEYUHFMDMD-UHFFFAOYSA-N
MW403.65 g/mol
LogP8.22
Rot. Bonds19

About 4-(2-octyldodecyl)pyridine-3-carboxylic acid

4-(2-octyldodecyl)pyridine-3-carboxylic acid (PubChem CID 23053579) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 4-(2-octyldodecyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-octyldodecyl)pyridine-3-carboxylic acid
PubChem CID23053579
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Name4-(2-octyldodecyl)pyridine-3-carboxylic acid
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1ccncc1C(=O)O
InChIInChI=1S/C26H45NO2/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)21-24-19-20-27-22-25(24)26(28)29/h19-20,22-23H,3-18,21H2,1-2H3,(H,28,29)
InChIKeyFEHIEEYUHFMDMD-UHFFFAOYSA-N
XLogP8.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 58.22
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-hexylpyridine-3-carboxylic acid
CID 54526352
4-propylpyridine-3-carboxylic acid
CID 21413297
4-octoxypyridine-3-carboxylic acid
CID 81226157
3-(2-hexyloctyl)pyridine
CID 167277838
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
phthalic acid;2-propylheptan-1-ol
CID 158502005
3-(2-butyloctyl)-4-phenylbenzoic acid
CID 135345203
methyl 4-tridecylpyridine-3-carboxylate
CID 135057818
5-(2-pentyloctyl)-1H-pyrazole
CID 155244347
octan-2-yl 4-chloropyridine-3-carboxylate
CID 116628358
4-(2-iodoethyl)pyridine-3-carboxylic acid
CID 174800330
furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol
CID 175572575

Frequently Asked Questions

What is the IUPAC name of 4-(2-octyldodecyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-octyldodecyl)pyridine-3-carboxylic acid (CID 23053579) is 4-(2-octyldodecyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-octyldodecyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-octyldodecyl)pyridine-3-carboxylic acid is CCCCCCCCCCC(CCCCCCCC)Cc1ccncc1C(=O)O.
What is the InChIKey of 4-(2-octyldodecyl)pyridine-3-carboxylic acid?
The InChIKey is FEHIEEYUHFMDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO2/c1-3-5-7-9-11-12-14-16-18-23(17-15-13-10-8-6-4-2)21-24-19-20-27-22-25(24)26(28)29/h19-20,22-23H,3-18,21H2,1-2H3,(H,28,29).
What are the key properties of 4-(2-octyldodecyl)pyridine-3-carboxylic acid?
4-(2-octyldodecyl)pyridine-3-carboxylic acid has a molecular weight of 403.65 g/mol, XLogP of 8.22, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-octyldodecyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 23053579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).