2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid

C14H23NO2 — CID 83142960

IUPAC2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CC(C)C(C)(C)C
InChIInChI=1S/C14H23NO2/c1-9(14(4,5)6)8-15-10(2)7-12(11(15)3)13(16)17/h7,9H,8H2,1-6H3,(H,16,17)
InChIKeyLKMIZDMJLCJSEK-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.49
Rot. Bonds3

About 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid (PubChem CID 83142960) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
PubChem CID83142960
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CC(C)C(C)(C)C
InChIInChI=1S/C14H23NO2/c1-9(14(4,5)6)8-15-10(2)7-12(11(15)3)13(16)17/h7,9H,8H2,1-6H3,(H,16,17)
InChIKeyLKMIZDMJLCJSEK-UHFFFAOYSA-N
XLogP3.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid (CID 83142960) is 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1CC(C)C(C)(C)C.
What is the InChIKey of 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid?
The InChIKey is LKMIZDMJLCJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(14(4,5)6)8-15-10(2)7-12(11(15)3)13(16)17/h7,9H,8H2,1-6H3,(H,16,17).
What are the key properties of 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid has a molecular weight of 237.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 83142960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).