pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C15H23NO4 — CID 69337419

IUPACpentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23NO4/c1-2-3-7-12-20-15(19)8-5-4-6-11-16-13(17)9-10-14(16)18/h9-10H,2-8,11-12H2,1H3
InChIKeySLSXYSDUOJMKQP-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.21
Rot. Bonds10

About pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 69337419) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Namepentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID69337419
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namepentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23NO4/c1-2-3-7-12-20-15(19)8-5-4-6-11-16-13(17)9-10-14(16)18/h9-10H,2-8,11-12H2,1H3
InChIKeySLSXYSDUOJMKQP-UHFFFAOYSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 69337419) is pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is SLSXYSDUOJMKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-3-7-12-20-15(19)8-5-4-6-11-16-13(17)9-10-14(16)18/h9-10H,2-8,11-12H2,1H3.
What are the key properties of pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 281.35 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 69337419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).