2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid

C22H37NO4 — CID 18318766

IUPAC2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C22H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22(26)27)18(2)23-20(24)16-17-21(23)25/h16-19H,3-15H2,1-2H3,(H,26,27)
InChIKeyCTOQPQCEYOXCHQ-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.09
Rot. Bonds16

About 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid

2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid (PubChem CID 18318766) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid.

Molecular Properties

Compound Name2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
PubChem CID18318766
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C22H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22(26)27)18(2)23-20(24)16-17-21(23)25/h16-19H,3-15H2,1-2H3,(H,26,27)
InChIKeyCTOQPQCEYOXCHQ-UHFFFAOYSA-N
XLogP5.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl)cyclohexane-1-carboxylic acid
CID 23146786
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
18-Maleimidooctadecanoic acid
CID 15232944
6-(2,5-Dioxopyrrol-1-yl)decanoic acid
CID 18512672
20-Maleimidoeicosanoic acid
CID 18958346
22-Maleimidodocosanoic acid
CID 18958348
2-[2-(2,5-Dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 54422331
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)undecanoic acid
CID 57253253
8-[3-(2,5-Dioxopyrrol-1-yl)propyl]pentadecanedioic acid
CID 59709130
11-(2,5-Dioxopyrrol-1-yl)-8-[3-(2,5-dioxopyrrol-1-yl)propyl]undecanoic acid
CID 59709141
8,10-Bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid
CID 59709146
2-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 64817617

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid?
The IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid (CID 18318766) is 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid.
What is the SMILES notation for 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid?
The canonical SMILES for 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid is CCCCCCCCCCCCCCC(C(=O)O)C(C)N1C(=O)C=CC1=O.
What is the InChIKey of 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid?
The InChIKey is CTOQPQCEYOXCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22(26)27)18(2)23-20(24)16-17-21(23)25/h16-19H,3-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid?
2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid has a molecular weight of 379.54 g/mol, XLogP of 5.09, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid is sourced from PubChem (CID 18318766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).