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

C24H43NO3 — CID 67571958

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCCC1=O
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(27)28-22-21-25-20-17-18-23(25)26/h9-10H,2-8,11-22H2,1H3/b10-9-
InChIKeyKQYHNVUXIMTAAU-KTKRTIGZSA-N
MW393.61 g/mol
LogP6.19
Rot. Bonds18

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

2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate (PubChem CID 67571958) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate
PubChem CID67571958
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCCC1=O
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(27)28-22-21-25-20-17-18-23(25)26/h9-10H,2-8,11-22H2,1H3/b10-9-
InChIKeyKQYHNVUXIMTAAU-KTKRTIGZSA-N
XLogP6.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate (CID 67571958) is 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCCC1=O.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate?
The InChIKey is KQYHNVUXIMTAAU-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(27)28-22-21-25-20-17-18-23(25)26/h9-10H,2-8,11-22H2,1H3/b10-9-.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate?
2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate has a molecular weight of 393.61 g/mol, XLogP of 6.19, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 67571958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).