octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate

C23H38N2O5 — CID 52946088

IUPACoctyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
SMILESCCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O
InChIInChI=1S/C23H38N2O5/c1-2-3-4-5-6-11-18-30-23(29)19(24-16-10-8-13-20(24)26)12-7-9-17-25-21(27)14-15-22(25)28/h19H,2-18H2,1H3
InChIKeyYDMKNZIURGLYIT-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.59
Rot. Bonds14

About octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate

octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate (PubChem CID 52946088) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate.

Molecular Properties

Compound Nameoctyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
PubChem CID52946088
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Nameoctyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
SMILESCCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O
InChIInChI=1S/C23H38N2O5/c1-2-3-4-5-6-11-18-30-23(29)19(24-16-10-8-13-20(24)26)12-7-9-17-25-21(27)14-15-22(25)28/h19H,2-18H2,1H3
InChIKeyYDMKNZIURGLYIT-UHFFFAOYSA-N
XLogP3.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-oxopiperidin-1-yl)hexanoate?
The IUPAC name of octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate (CID 52946088) is octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate.
What is the SMILES notation for octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
The canonical SMILES for octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate is CCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O.
What is the InChIKey of octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
The InChIKey is YDMKNZIURGLYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-2-3-4-5-6-11-18-30-23(29)19(24-16-10-8-13-20(24)26)12-7-9-17-25-21(27)14-15-22(25)28/h19H,2-18H2,1H3.
What are the key properties of octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate has a molecular weight of 422.57 g/mol, XLogP of 3.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate is sourced from PubChem (CID 52946088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).