18-(2,5-dioxopyrrol-1-yl)octadecanoic acid

C22H37NO4 — CID 15232944

IUPAC18-(2,5-dioxopyrrol-1-yl)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H37NO4/c24-20-17-18-21(25)23(20)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h17-18H,1-16,19H2,(H,26,27)
InChIKeyCAGNKCODQHHCEE-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.24
Rot. Bonds18

About 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid

18-(2,5-dioxopyrrol-1-yl)octadecanoic acid (PubChem CID 15232944) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid.

Molecular Properties

Compound Name18-(2,5-dioxopyrrol-1-yl)octadecanoic acid
PubChem CID15232944
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name18-(2,5-dioxopyrrol-1-yl)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H37NO4/c24-20-17-18-21(25)23(20)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h17-18H,1-16,19H2,(H,26,27)
InChIKeyCAGNKCODQHHCEE-UHFFFAOYSA-N
XLogP5.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.24
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 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid?
The IUPAC name of 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid (CID 15232944) is 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid.
What is the SMILES notation for 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid?
The canonical SMILES for 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid?
The InChIKey is CAGNKCODQHHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c24-20-17-18-21(25)23(20)19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h17-18H,1-16,19H2,(H,26,27).
What are the key properties of 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid?
18-(2,5-dioxopyrrol-1-yl)octadecanoic acid has a molecular weight of 379.54 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,5-dioxopyrrol-1-yl)octadecanoic acid is sourced from PubChem (CID 15232944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).