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

C18H31NO4 — CID 70686387

IUPACoctyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
SMILESCCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-10-15-23-18(22)11-8-7-9-14-19-16(20)12-13-17(19)21/h2-15H2,1H3
InChIKeyUHYDCHUFHJLBBW-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.60
Rot. Bonds13

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

octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate (PubChem CID 70686387) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate.

Molecular Properties

Compound Nameoctyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
PubChem CID70686387
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nameoctyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
SMILESCCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-10-15-23-18(22)11-8-7-9-14-19-16(20)12-13-17(19)21/h2-15H2,1H3
InChIKeyUHYDCHUFHJLBBW-UHFFFAOYSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.60
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'}

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Frequently Asked Questions

What is the IUPAC name of octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The IUPAC name of octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate (CID 70686387) is octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate.
What is the SMILES notation for octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The canonical SMILES for octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate is CCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O.
What is the InChIKey of octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The InChIKey is UHYDCHUFHJLBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-4-5-6-10-15-23-18(22)11-8-7-9-14-19-16(20)12-13-17(19)21/h2-15H2,1H3.
What are the key properties of octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate has a molecular weight of 325.45 g/mol, XLogP of 3.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 70686387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).