octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate

C22H38N2O5 — CID 52942613

IUPACoctyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
SMILESCCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCOCC1
InChIInChI=1S/C22H38N2O5/c1-2-3-4-5-6-9-16-29-22(27)19(23-14-17-28-18-15-23)10-7-8-13-24-20(25)11-12-21(24)26/h19H,2-18H2,1H3
InChIKeyCSMZGIPOJIZVKP-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.91
Rot. Bonds14

About octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate

octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate (PubChem CID 52942613) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate.

Molecular Properties

Compound Nameoctyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
PubChem CID52942613
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Nameoctyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
SMILESCCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCOCC1
InChIInChI=1S/C22H38N2O5/c1-2-3-4-5-6-9-16-29-22(27)19(23-14-17-28-18-15-23)10-7-8-13-24-20(25)11-12-21(24)26/h19H,2-18H2,1H3
InChIKeyCSMZGIPOJIZVKP-UHFFFAOYSA-N
XLogP2.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate?
The IUPAC name of octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate (CID 52942613) is octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate.
What is the SMILES notation for octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate?
The canonical SMILES for octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate is CCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCOCC1.
What is the InChIKey of octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate?
The InChIKey is CSMZGIPOJIZVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-2-3-4-5-6-9-16-29-22(27)19(23-14-17-28-18-15-23)10-7-8-13-24-20(25)11-12-21(24)26/h19H,2-18H2,1H3.
What are the key properties of octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate?
octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate has a molecular weight of 410.56 g/mol, XLogP of 2.91, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate is sourced from PubChem (CID 52942613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).