4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid

C20H35NO2 — CID 57328499

IUPAC4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCc1c(C)c(C(=O)O)n(C)c1C
InChIInChI=1S/C20H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-18-16(2)19(20(22)23)21(4)17(18)3/h5-15H2,1-4H3,(H,22,23)
InChIKeyDBVUMGVLGKPVLB-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.80
Rot. Bonds12

About 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid

4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid (PubChem CID 57328499) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid
PubChem CID57328499
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCc1c(C)c(C(=O)O)n(C)c1C
InChIInChI=1S/C20H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-18-16(2)19(20(22)23)21(4)17(18)3/h5-15H2,1-4H3,(H,22,23)
InChIKeyDBVUMGVLGKPVLB-UHFFFAOYSA-N
XLogP5.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-dodecyl-1,3,5-trimethylpyrrole-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

2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3,4,5-tetrafluoro-6-heptylbenzoic acid
CID 22465875
4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid
CID 87649231
3-fluoro-2-pentylbenzoic acid
CID 173336327

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid (CID 57328499) is 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid is CCCCCCCCCCCCc1c(C)c(C(=O)O)n(C)c1C.
What is the InChIKey of 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid?
The InChIKey is DBVUMGVLGKPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-18-16(2)19(20(22)23)21(4)17(18)3/h5-15H2,1-4H3,(H,22,23).
What are the key properties of 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid?
4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid has a molecular weight of 321.51 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-1,3,5-trimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 57328499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).