2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid

C14H23NO3 — CID 114097652

IUPAC2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CCCOCC(C)C
InChIInChI=1S/C14H23NO3/c1-10(2)9-18-7-5-6-15-11(3)8-13(12(15)4)14(16)17/h8,10H,5-7,9H2,1-4H3,(H,16,17)
InChIKeyISBFJUMXZAVGOX-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.87
Rot. Bonds7

About 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid (PubChem CID 114097652) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid
PubChem CID114097652
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CCCOCC(C)C
InChIInChI=1S/C14H23NO3/c1-10(2)9-18-7-5-6-15-11(3)8-13(12(15)4)14(16)17/h8,10H,5-7,9H2,1-4H3,(H,16,17)
InChIKeyISBFJUMXZAVGOX-UHFFFAOYSA-N
XLogP2.87
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.87
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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Related Compounds

2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid
CID 82950457
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782672
2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
CID 83142960
1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782594
2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 43421967
2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid
CID 106179765
2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
CID 114135752
2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one
CID 60906504
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
CID 83203189
1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16785578
1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 114940692

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid (CID 114097652) is 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1CCCOCC(C)C.
What is the InChIKey of 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid?
The InChIKey is ISBFJUMXZAVGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)9-18-7-5-6-15-11(3)8-13(12(15)4)14(16)17/h8,10H,5-7,9H2,1-4H3,(H,16,17).
What are the key properties of 2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.87, 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-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 114097652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).