5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid

C21H31NO2 — CID 172805233

IUPAC5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid
SMILESC#Cc1cc(CCCCCCCCCC(C)(C)C)cnc1C(=O)O
InChIInChI=1S/C21H31NO2/c1-5-18-15-17(16-22-19(18)20(23)24)13-11-9-7-6-8-10-12-14-21(2,3)4/h1,15-16H,6-14H2,2-4H3,(H,23,24)
InChIKeyRKMVVFKYDYDJQH-UHFFFAOYSA-N
MW329.48 g/mol
LogP5.47
Rot. Bonds10

About 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid

5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid (PubChem CID 172805233) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid
PubChem CID172805233
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid
SMILESC#Cc1cc(CCCCCCCCCC(C)(C)C)cnc1C(=O)O
InChIInChI=1S/C21H31NO2/c1-5-18-15-17(16-22-19(18)20(23)24)13-11-9-7-6-8-10-12-14-21(2,3)4/h1,15-16H,6-14H2,2-4H3,(H,23,24)
InChIKeyRKMVVFKYDYDJQH-UHFFFAOYSA-N
XLogP5.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(10,10-dimethylundecyl)-4-ethynylpyrimidine-2-carboxylic acid
CID 172831197
3-[5-(10,10-dimethylundecyl)-3-ethynyl-2-pyridinyl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 151587535
5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid
CID 162752173
3-(1-amino-2-methylpropan-2-yl)-5-butylpyridine-2-carboxylic acid
CID 54460299
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid
CID 163238975
27,27-dimethyloctacosylbenzene
CID 140589361
6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid
CID 59842127
2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid
CID 4058495
5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid
CID 19010337
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid
CID 59238443

Frequently Asked Questions

What is the IUPAC name of 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid?
The IUPAC name of 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid (CID 172805233) is 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid?
The canonical SMILES for 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid is C#Cc1cc(CCCCCCCCCC(C)(C)C)cnc1C(=O)O.
What is the InChIKey of 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid?
The InChIKey is RKMVVFKYDYDJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-5-18-15-17(16-22-19(18)20(23)24)13-11-9-7-6-8-10-12-14-21(2,3)4/h1,15-16H,6-14H2,2-4H3,(H,23,24).
What are the key properties of 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid?
5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid has a molecular weight of 329.48 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid is sourced from PubChem (CID 172805233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).