3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid

C22H37NO3 — CID 10522757

IUPAC3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C
InChIInChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-12-13-14-20(24)22-17(2)19(15-16-21(25)26)23(4)18(22)3/h5-16H2,1-4H3,(H,25,26)
InChIKeyOSPNFBMKODBJJE-UHFFFAOYSA-N
MW363.54 g/mol
LogP5.76
Rot. Bonds14

About 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid

3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid (PubChem CID 10522757) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid
PubChem CID10522757
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C
InChIInChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-12-13-14-20(24)22-17(2)19(15-16-21(25)26)23(4)18(22)3/h5-16H2,1-4H3,(H,25,26)
InChIKeyOSPNFBMKODBJJE-UHFFFAOYSA-N
XLogP5.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid?
The IUPAC name of 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid (CID 10522757) is 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid is CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C.
What is the InChIKey of 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid?
The InChIKey is OSPNFBMKODBJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-12-13-14-20(24)22-17(2)19(15-16-21(25)26)23(4)18(22)3/h5-16H2,1-4H3,(H,25,26).
What are the key properties of 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid?
3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid has a molecular weight of 363.54 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)propanoic acid is sourced from PubChem (CID 10522757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).