bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate

C25H40N2O6 — CID 142474404

IUPACbis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate
SMILESO=C(/C=C\CC(=O)OCCCCCCN1CCCC1=O)OCCCCCCN1CCCC1=O
InChIInChI=1S/C25H40N2O6/c28-22-12-10-18-26(22)16-5-1-3-7-20-32-24(30)14-9-15-25(31)33-21-8-4-2-6-17-27-19-11-13-23(27)29/h9,14H,1-8,10-13,15-21H2/b14-9-
InChIKeyOOXOHXCPBDGEMV-ZROIWOOFSA-N
MW464.60 g/mol
LogP3.38
Rot. Bonds17

About bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate

bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate (PubChem CID 142474404) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate.

Molecular Properties

Compound Namebis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate
PubChem CID142474404
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Namebis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate
SMILESO=C(/C=C\CC(=O)OCCCCCCN1CCCC1=O)OCCCCCCN1CCCC1=O
InChIInChI=1S/C25H40N2O6/c28-22-12-10-18-26(22)16-5-1-3-7-20-32-24(30)14-9-15-25(31)33-21-8-4-2-6-17-27-19-11-13-23(27)29/h9,14H,1-8,10-13,15-21H2/b14-9-
InChIKeyOOXOHXCPBDGEMV-ZROIWOOFSA-N
XLogP3.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate?
The IUPAC name of bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate (CID 142474404) is bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate.
What is the SMILES notation for bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate?
The canonical SMILES for bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate is O=C(/C=C\CC(=O)OCCCCCCN1CCCC1=O)OCCCCCCN1CCCC1=O.
What is the InChIKey of bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate?
The InChIKey is OOXOHXCPBDGEMV-ZROIWOOFSA-N. The full InChI is InChI=1S/C25H40N2O6/c28-22-12-10-18-26(22)16-5-1-3-7-20-32-24(30)14-9-15-25(31)33-21-8-4-2-6-17-27-19-11-13-23(27)29/h9,14H,1-8,10-13,15-21H2/b14-9-.
What are the key properties of bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate?
bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate has a molecular weight of 464.60 g/mol, XLogP of 3.38, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-pent-2-enedioate is sourced from PubChem (CID 142474404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).