5-butyl-1-ethylpyrrole-3-carboxylic acid

C11H17NO2 — CID 168969357

IUPAC5-butyl-1-ethylpyrrole-3-carboxylic acid
SMILESCCCCc1cc(C(=O)O)cn1CC
InChIInChI=1S/C11H17NO2/c1-3-5-6-10-7-9(11(13)14)8-12(10)4-2/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyPRPNSDSFELFRBM-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.55
Rot. Bonds5

About 5-butyl-1-ethylpyrrole-3-carboxylic acid

5-butyl-1-ethylpyrrole-3-carboxylic acid (PubChem CID 168969357) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 5-butyl-1-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-ethylpyrrole-3-carboxylic acid
PubChem CID168969357
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name5-butyl-1-ethylpyrrole-3-carboxylic acid
SMILESCCCCc1cc(C(=O)O)cn1CC
InChIInChI=1S/C11H17NO2/c1-3-5-6-10-7-9(11(13)14)8-12(10)4-2/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyPRPNSDSFELFRBM-UHFFFAOYSA-N
XLogP2.55
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butylbenzoic acid;zinc
CID 175174767
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid
CID 100793148
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604
CID 69445910
CID 69445910
4,5-dibutylphthalic acid
CID 57316661
3,5-dihexylbenzoic acid
CID 141246135
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
CID 103003681
1-methyl-2-pentadecylindole-5-carboxylic acid
CID 12797267
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
4-butyl-3-chlorobenzoic acid
CID 90111981
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-ethylpyrrole-3-carboxylic acid?
The IUPAC name of 5-butyl-1-ethylpyrrole-3-carboxylic acid (CID 168969357) is 5-butyl-1-ethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-1-ethylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-butyl-1-ethylpyrrole-3-carboxylic acid is CCCCc1cc(C(=O)O)cn1CC.
What is the InChIKey of 5-butyl-1-ethylpyrrole-3-carboxylic acid?
The InChIKey is PRPNSDSFELFRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-6-10-7-9(11(13)14)8-12(10)4-2/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 5-butyl-1-ethylpyrrole-3-carboxylic acid?
5-butyl-1-ethylpyrrole-3-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 168969357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).