ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate

C22H37NO5 — CID 20563100

IUPACethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate
SMILESCCCCCC(=O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C22H37NO5/c1-3-5-8-11-18(24)16-17-23-19(20(25)14-15-21(23)26)12-9-6-7-10-13-22(27)28-4-2/h19H,3-17H2,1-2H3
InChIKeyCHKGAJAAGGZLLD-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.99
Rot. Bonds15

About ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate

ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate (PubChem CID 20563100) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate
PubChem CID20563100
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Nameethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate
SMILESCCCCCC(=O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C22H37NO5/c1-3-5-8-11-18(24)16-17-23-19(20(25)14-15-21(23)26)12-9-6-7-10-13-22(27)28-4-2/h19H,3-17H2,1-2H3
InChIKeyCHKGAJAAGGZLLD-UHFFFAOYSA-N
XLogP3.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate 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 ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate?
The IUPAC name of ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate (CID 20563100) is ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate is CCCCCC(=O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate?
The InChIKey is CHKGAJAAGGZLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5/c1-3-5-8-11-18(24)16-17-23-19(20(25)14-15-21(23)26)12-9-6-7-10-13-22(27)28-4-2/h19H,3-17H2,1-2H3.
What are the key properties of ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate?
ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate has a molecular weight of 395.54 g/mol, XLogP of 3.99, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3,6-dioxo-1-(3-oxooctyl)piperidin-2-yl]heptanoate is sourced from PubChem (CID 20563100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).