22-(2,5-dioxopyrrol-1-yl)docosanoic acid

C26H45NO4 — CID 18958348

IUPAC22-(2,5-dioxopyrrol-1-yl)docosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C26H45NO4/c28-24-21-22-25(29)27(24)23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-26(30)31/h21-22H,1-20,23H2,(H,30,31)
InChIKeyRCKAWWLPVVQMKN-UHFFFAOYSA-N
MW435.65 g/mol
LogP6.80
Rot. Bonds22

About 22-(2,5-dioxopyrrol-1-yl)docosanoic acid

22-(2,5-dioxopyrrol-1-yl)docosanoic acid (PubChem CID 18958348) has the molecular formula C26H45NO4 and a molecular weight of 435.65 g/mol. Its IUPAC name is 22-(2,5-dioxopyrrol-1-yl)docosanoic acid.

Molecular Properties

Compound Name22-(2,5-dioxopyrrol-1-yl)docosanoic acid
PubChem CID18958348
Molecular FormulaC26H45NO4
Molecular Weight435.65 g/mol
Exact Mass435.33
IUPAC Name22-(2,5-dioxopyrrol-1-yl)docosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C26H45NO4/c28-24-21-22-25(29)27(24)23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-26(30)31/h21-22H,1-20,23H2,(H,30,31)
InChIKeyRCKAWWLPVVQMKN-UHFFFAOYSA-N
XLogP6.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.80
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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Frequently Asked Questions

What is the IUPAC name of 22-(2,5-dioxopyrrol-1-yl)docosanoic acid?
The IUPAC name of 22-(2,5-dioxopyrrol-1-yl)docosanoic acid (CID 18958348) is 22-(2,5-dioxopyrrol-1-yl)docosanoic acid.
What is the SMILES notation for 22-(2,5-dioxopyrrol-1-yl)docosanoic acid?
The canonical SMILES for 22-(2,5-dioxopyrrol-1-yl)docosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 22-(2,5-dioxopyrrol-1-yl)docosanoic acid?
The InChIKey is RCKAWWLPVVQMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO4/c28-24-21-22-25(29)27(24)23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-26(30)31/h21-22H,1-20,23H2,(H,30,31).
What are the key properties of 22-(2,5-dioxopyrrol-1-yl)docosanoic acid?
22-(2,5-dioxopyrrol-1-yl)docosanoic acid has a molecular weight of 435.65 g/mol, XLogP of 6.80, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(2,5-dioxopyrrol-1-yl)docosanoic acid is sourced from PubChem (CID 18958348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).