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

C13H21NO3 — CID 82950457

IUPAC2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid
SMILESCCCOCCCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H21NO3/c1-4-7-17-8-5-6-14-10(2)9-12(11(14)3)13(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyATWCCXAYZZGGRL-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.62
Rot. Bonds7

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

2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid (PubChem CID 82950457) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid
PubChem CID82950457
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid
SMILESCCCOCCCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H21NO3/c1-4-7-17-8-5-6-14-10(2)9-12(11(14)3)13(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyATWCCXAYZZGGRL-UHFFFAOYSA-N
XLogP2.62
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid (CID 82950457) is 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid is CCCOCCCn1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid?
The InChIKey is ATWCCXAYZZGGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-7-17-8-5-6-14-10(2)9-12(11(14)3)13(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 82950457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).