hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate

C16H27NO4 — CID 70686386

IUPAChexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
SMILESCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O
InChIInChI=1S/C16H27NO4/c1-2-3-4-8-13-21-16(20)9-6-5-7-12-17-14(18)10-11-15(17)19/h2-13H2,1H3
InChIKeyCHOZRIJIKZNYKE-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.82
Rot. Bonds11

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

hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate (PubChem CID 70686386) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate.

Molecular Properties

Compound Namehexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
PubChem CID70686386
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Namehexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
SMILESCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O
InChIInChI=1S/C16H27NO4/c1-2-3-4-8-13-21-16(20)9-6-5-7-12-17-14(18)10-11-15(17)19/h2-13H2,1H3
InChIKeyCHOZRIJIKZNYKE-UHFFFAOYSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The IUPAC name of hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate (CID 70686386) is hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate.
What is the SMILES notation for hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The canonical SMILES for hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate is CCCCCCOC(=O)CCCCCN1C(=O)CCC1=O.
What is the InChIKey of hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The InChIKey is CHOZRIJIKZNYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-2-3-4-8-13-21-16(20)9-6-5-7-12-17-14(18)10-11-15(17)19/h2-13H2,1H3.
What are the key properties of hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate has a molecular weight of 297.39 g/mol, XLogP of 2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 70686386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).