2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate

C24H44NO3+ — CID 67555460

IUPAC2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC1CCC[N+]1=O
InChIInChI=1S/C24H44NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)28-22-20-23-18-17-21-25(23)27/h9-10,23H,2-8,11-22H2,1H3/q+1/b10-9-
InChIKeyXDYDUEGBLJYKKC-KTKRTIGZSA-N
MW394.62 g/mol
LogP6.90
Rot. Bonds18

About 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate

2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate (PubChem CID 67555460) has the molecular formula C24H44NO3+ and a molecular weight of 394.62 g/mol. Its IUPAC name is 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate
PubChem CID67555460
Molecular FormulaC24H44NO3+
Molecular Weight394.62 g/mol
Exact Mass394.33
IUPAC Name2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC1CCC[N+]1=O
InChIInChI=1S/C24H44NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)28-22-20-23-18-17-21-25(23)27/h9-10,23H,2-8,11-22H2,1H3/q+1/b10-9-
InChIKeyXDYDUEGBLJYKKC-KTKRTIGZSA-N
XLogP6.90
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate (CID 67555460) is 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCC1CCC[N+]1=O.
What is the InChIKey of 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate?
The InChIKey is XDYDUEGBLJYKKC-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H44NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)28-22-20-23-18-17-21-25(23)27/h9-10,23H,2-8,11-22H2,1H3/q+1/b10-9-.
What are the key properties of 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate?
2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate has a molecular weight of 394.62 g/mol, XLogP of 6.90, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxopyrrolidin-1-ium-2-yl)ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 67555460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).