2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid

C28H49NO3 — CID 10503611

IUPAC2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CC)c1C
InChIInChI=1S/C28H49NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23(3)25(22-27(31)32)29(6-2)24(28)4/h5-22H2,1-4H3,(H,31,32)
InChIKeyRANADZCOZSISPT-UHFFFAOYSA-N
MW447.70 g/mol
LogP8.20
Rot. Bonds20

About 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid

2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid (PubChem CID 10503611) has the molecular formula C28H49NO3 and a molecular weight of 447.70 g/mol. Its IUPAC name is 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid
PubChem CID10503611
Molecular FormulaC28H49NO3
Molecular Weight447.70 g/mol
Exact Mass447.37
IUPAC Name2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CC)c1C
InChIInChI=1S/C28H49NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23(3)25(22-27(31)32)29(6-2)24(28)4/h5-22H2,1-4H3,(H,31,32)
InChIKeyRANADZCOZSISPT-UHFFFAOYSA-N
XLogP8.20
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 58.20
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

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
[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
(3,5-Dimethyl-4-octadecanoyl-1-propyl-1H-pyrrol-2-yl)-acetic acid
CID 10766446
(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-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid?
The IUPAC name of 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid (CID 10503611) is 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CC)c1C.
What is the InChIKey of 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid?
The InChIKey is RANADZCOZSISPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23(3)25(22-27(31)32)29(6-2)24(28)4/h5-22H2,1-4H3,(H,31,32).
What are the key properties of 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid?
2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid has a molecular weight of 447.70 g/mol, XLogP of 8.20, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid is sourced from PubChem (CID 10503611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).