2-ethyl-1-pentylpyrrole-3-carboxylic acid

C12H19NO2 — CID 84618050

IUPAC2-ethyl-1-pentylpyrrole-3-carboxylic acid
SMILESCCCCCn1ccc(C(=O)O)c1CC
InChIInChI=1S/C12H19NO2/c1-3-5-6-8-13-9-7-10(12(14)15)11(13)4-2/h7,9H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyLPJFJUNKDOEOOX-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.94
Rot. Bonds6

About 2-ethyl-1-pentylpyrrole-3-carboxylic acid

2-ethyl-1-pentylpyrrole-3-carboxylic acid (PubChem CID 84618050) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-ethyl-1-pentylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-pentylpyrrole-3-carboxylic acid
PubChem CID84618050
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-ethyl-1-pentylpyrrole-3-carboxylic acid
SMILESCCCCCn1ccc(C(=O)O)c1CC
InChIInChI=1S/C12H19NO2/c1-3-5-6-8-13-9-7-10(12(14)15)11(13)4-2/h7,9H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyLPJFJUNKDOEOOX-UHFFFAOYSA-N
XLogP2.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.94
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

2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
1-[2-(dimethylamino)ethyl]-2-ethylpyrrole-3-carboxylic acid
CID 84755783
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
CID 84755749
1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid
CID 130573287
2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 84618057
2-(2-phenylethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756196
1-(3-hydroxypropyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755900
1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755912
2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756223
1-decylpyrrole-2-carboxylic acid
CID 79103270
1-hexyl-2-oxopyridine-4-carboxylic acid
CID 82901807
1-benzyl-2-propylpyrrole-3-carboxylic acid
CID 84755817

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-pentylpyrrole-3-carboxylic acid?
The IUPAC name of 2-ethyl-1-pentylpyrrole-3-carboxylic acid (CID 84618050) is 2-ethyl-1-pentylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-pentylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-ethyl-1-pentylpyrrole-3-carboxylic acid is CCCCCn1ccc(C(=O)O)c1CC.
What is the InChIKey of 2-ethyl-1-pentylpyrrole-3-carboxylic acid?
The InChIKey is LPJFJUNKDOEOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-6-8-13-9-7-10(12(14)15)11(13)4-2/h7,9H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-1-pentylpyrrole-3-carboxylic acid?
2-ethyl-1-pentylpyrrole-3-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-pentylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84618050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).