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

C17H29NO4 — CID 70696783

IUPACheptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
SMILESCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O
InChIInChI=1S/C17H29NO4/c1-2-3-4-5-9-14-22-17(21)10-7-6-8-13-18-15(19)11-12-16(18)20/h2-14H2,1H3
InChIKeyXHPRLIRFNATYDW-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.21
Rot. Bonds12

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

heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate (PubChem CID 70696783) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate.

Molecular Properties

Compound Nameheptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
PubChem CID70696783
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameheptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
SMILESCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O
InChIInChI=1S/C17H29NO4/c1-2-3-4-5-9-14-22-17(21)10-7-6-8-13-18-15(19)11-12-16(18)20/h2-14H2,1H3
InChIKeyXHPRLIRFNATYDW-UHFFFAOYSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.21
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 heptyl 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 heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The IUPAC name of heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate (CID 70696783) is heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate.
What is the SMILES notation for heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The canonical SMILES for heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate is CCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O.
What is the InChIKey of heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The InChIKey is XHPRLIRFNATYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-2-3-4-5-9-14-22-17(21)10-7-6-8-13-18-15(19)11-12-16(18)20/h2-14H2,1H3.
What are the key properties of heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate has a molecular weight of 311.42 g/mol, XLogP of 3.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 70696783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).