2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid

C26H45NO3 — CID 67741465

IUPAC2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid
SMILESC=CC(CCCCCCCCCCCCCCCCC1CCN(C=C)C1=O)C(=O)O
InChIInChI=1S/C26H45NO3/c1-3-23(26(29)30)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-21-22-27(4-2)25(24)28/h3-4,23-24H,1-2,5-22H2,(H,29,30)
InChIKeyIEWRRIMDTNQSNH-UHFFFAOYSA-N
MW419.65 g/mol
LogP7.11
Rot. Bonds20

About 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid

2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid (PubChem CID 67741465) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid.

Molecular Properties

Compound Name2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid
PubChem CID67741465
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid
SMILESC=CC(CCCCCCCCCCCCCCCCC1CCN(C=C)C1=O)C(=O)O
InChIInChI=1S/C26H45NO3/c1-3-23(26(29)30)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-21-22-27(4-2)25(24)28/h3-4,23-24H,1-2,5-22H2,(H,29,30)
InChIKeyIEWRRIMDTNQSNH-UHFFFAOYSA-N
XLogP7.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid?
The IUPAC name of 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid (CID 67741465) is 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid.
What is the SMILES notation for 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid?
The canonical SMILES for 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid is C=CC(CCCCCCCCCCCCCCCCC1CCN(C=C)C1=O)C(=O)O.
What is the InChIKey of 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid?
The InChIKey is IEWRRIMDTNQSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO3/c1-3-23(26(29)30)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-24-21-22-27(4-2)25(24)28/h3-4,23-24H,1-2,5-22H2,(H,29,30).
What are the key properties of 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid?
2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid has a molecular weight of 419.65 g/mol, XLogP of 7.11, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-18-(1-ethenyl-2-oxopyrrolidin-3-yl)octadecanoic acid is sourced from PubChem (CID 67741465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).