2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid

C29H51NO3 — CID 10766446

IUPAC2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCC)c1C
InChIInChI=1S/C29H51NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)29-24(3)26(23-28(32)33)30(22-6-2)25(29)4/h5-23H2,1-4H3,(H,32,33)
InChIKeyJSJZBVLLZODQDM-UHFFFAOYSA-N
MW461.73 g/mol
LogP8.59
Rot. Bonds21

About 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid

2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid (PubChem CID 10766446) has the molecular formula C29H51NO3 and a molecular weight of 461.73 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid
PubChem CID10766446
Molecular FormulaC29H51NO3
Molecular Weight461.73 g/mol
Exact Mass461.39
IUPAC Name2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCC)c1C
InChIInChI=1S/C29H51NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)29-24(3)26(23-28(32)33)30(22-6-2)25(29)4/h5-23H2,1-4H3,(H,32,33)
InChIKeyJSJZBVLLZODQDM-UHFFFAOYSA-N
XLogP8.59
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic 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

3-(4-Dodecanoyl-1,3,5-trimethyl-1H-pyrrol-2-yl)-propionic acid
CID 10522757
4-Acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2779812
3-(4-Dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid
CID 57328416
(1,3,5-Trimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 9889102
(1-Ethyl-3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 10503611
[3,5-Dimethyl-1-(4-methyl-benzyl)-4-octadecanoyl-1H-pyrrol-2-yl]-acetic acid
CID 10530069
(3-Benzyl-1,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 10577616
(1-Benzyl-3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 10839409
6-[2-(2-Carboxy-ethyl)-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl]-hexanoic acid
CID 10004620
9-(2-Carboxymethyl-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl)-nonanoic acid
CID 10097158
3-[2-(2-Carboxy-ethyl)-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl]-propionic acid
CID 10502299
7-[2-(2-Carboxy-ethyl)-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl]-heptanoic acid
CID 10576604

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid (CID 10766446) is 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCC)c1C.
What is the InChIKey of 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid?
The InChIKey is JSJZBVLLZODQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)29-24(3)26(23-28(32)33)30(22-6-2)25(29)4/h5-23H2,1-4H3,(H,32,33).
What are the key properties of 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid?
2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid has a molecular weight of 461.73 g/mol, XLogP of 8.59, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-octadecanoyl-1-propylpyrrol-2-yl)acetic acid is sourced from PubChem (CID 10766446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).