5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid

C27H39NO2 — CID 67939212

IUPAC5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCCCCCCCCc1cnc(C(=O)O)cc1-c1ccccc1C[C@@H](C)CC
InChIInChI=1S/C27H39NO2/c1-4-6-7-8-9-10-11-12-16-23-20-28-26(27(29)30)19-25(23)24-17-14-13-15-22(24)18-21(3)5-2/h13-15,17,19-21H,4-12,16,18H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyBXVJGOIRGYCEJV-NRFANRHFSA-N
MW409.61 g/mol
LogP7.72
Rot. Bonds14

About 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid

5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 67939212) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid
PubChem CID67939212
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCCCCCCCCc1cnc(C(=O)O)cc1-c1ccccc1C[C@@H](C)CC
InChIInChI=1S/C27H39NO2/c1-4-6-7-8-9-10-11-12-16-23-20-28-26(27(29)30)19-25(23)24-17-14-13-15-22(24)18-21(3)5-2/h13-15,17,19-21H,4-12,16,18H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyBXVJGOIRGYCEJV-NRFANRHFSA-N
XLogP7.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
4-docosylpyridine-2-carboxylic acid
CID 174759337
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
carbonic acid;bis(2-nonylphenol)
CID 69221300
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
CID 67939867
5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
CID 139601653

Frequently Asked Questions

What is the IUPAC name of 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid (CID 67939212) is 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid is CCCCCCCCCCc1cnc(C(=O)O)cc1-c1ccccc1C[C@@H](C)CC.
What is the InChIKey of 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is BXVJGOIRGYCEJV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H39NO2/c1-4-6-7-8-9-10-11-12-16-23-20-28-26(27(29)30)19-25(23)24-17-14-13-15-22(24)18-21(3)5-2/h13-15,17,19-21H,4-12,16,18H2,1-3H3,(H,29,30)/t21-/m0/s1.
What are the key properties of 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid?
5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 409.61 g/mol, XLogP of 7.72, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67939212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).