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

C22H37NO4 — CID 54422331

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(22(26)27)17-18-23-20(24)15-16-21(23)25/h15-16,19H,2-14,17-18H2,1H3,(H,26,27)
InChIKeyWBRLTASXCUXAFD-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.09
Rot. Bonds17

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

2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid (PubChem CID 54422331) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
PubChem CID54422331
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(22(26)27)17-18-23-20(24)15-16-21(23)25/h15-16,19H,2-14,17-18H2,1H3,(H,26,27)
InChIKeyWBRLTASXCUXAFD-UHFFFAOYSA-N
XLogP5.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
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

5-(2,5-dioxopyrrol-1-yl)-2-[3-(2,5-dioxopyrrol-1-yl)propyl]pentanoic acid
CID 22078143
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid?
The IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid (CID 54422331) is 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid.
What is the SMILES notation for 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid?
The canonical SMILES for 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid is CCCCCCCCCCCCCCC(CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid?
The InChIKey is WBRLTASXCUXAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(22(26)27)17-18-23-20(24)15-16-21(23)25/h15-16,19H,2-14,17-18H2,1H3,(H,26,27).
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid?
2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid has a molecular weight of 379.54 g/mol, XLogP of 5.09, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid is sourced from PubChem (CID 54422331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).