3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid

C20H33NO3 — CID 67784434

IUPAC3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)c1c[nH]c(C(=O)O)c1C
InChIInChI=1S/C20H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17-15-21-19(16(17)2)20(23)24/h15,21H,3-14H2,1-2H3,(H,23,24)
InChIKeyJQPORENMMXHLAR-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.91
Rot. Bonds14

About 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid

3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid (PubChem CID 67784434) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid
PubChem CID67784434
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)c1c[nH]c(C(=O)O)c1C
InChIInChI=1S/C20H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17-15-21-19(16(17)2)20(23)24/h15,21H,3-14H2,1-2H3,(H,23,24)
InChIKeyJQPORENMMXHLAR-UHFFFAOYSA-N
XLogP5.91
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one
CID 159429239
ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
CID 142604491
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one
CID 65448747
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
1-(6-chloro-1H-indol-3-yl)octan-1-one
CID 43341995
1-(7-ethyl-1H-indol-3-yl)octan-1-one
CID 43339303
1-(6-chloro-1H-indol-3-yl)heptan-1-one
CID 114752147
1-(5-chloro-1H-indol-3-yl)octan-1-one
CID 63878518
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid (CID 67784434) is 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid is CCCCCCCCCCCCCC(=O)c1c[nH]c(C(=O)O)c1C.
What is the InChIKey of 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JQPORENMMXHLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17-15-21-19(16(17)2)20(23)24/h15,21H,3-14H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid?
3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 335.49 g/mol, XLogP of 5.91, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67784434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).