ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate

C22H39NO5 — CID 20563114

IUPACethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate
SMILESCCCCCC(O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C22H39NO5/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/h18-19,24H,3-17H2,1-2H3
InChIKeyVJXQWJWTEKZCMV-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.78
Rot. Bonds15

About ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate

ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate (PubChem CID 20563114) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate
PubChem CID20563114
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Nameethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate
SMILESCCCCCC(O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C22H39NO5/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/h18-19,24H,3-17H2,1-2H3
InChIKeyVJXQWJWTEKZCMV-UHFFFAOYSA-N
XLogP3.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-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-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate?
The IUPAC name of ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate (CID 20563114) is ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate is CCCCCC(O)CCN1C(=O)CCC(=O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate?
The InChIKey is VJXQWJWTEKZCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/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/h18-19,24H,3-17H2,1-2H3.
What are the key properties of ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate?
ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate has a molecular weight of 397.56 g/mol, XLogP of 3.78, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate is sourced from PubChem (CID 20563114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).