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

C14H21NO4 — CID 69337666

IUPACbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO4/c1-2-3-11-19-14(18)7-5-4-6-10-15-12(16)8-9-13(15)17/h8-9H,2-7,10-11H2,1H3
InChIKeyQILFJKPHWWRULS-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.82
Rot. Bonds9

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

butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 69337666) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Namebutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID69337666
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namebutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO4/c1-2-3-11-19-14(18)7-5-4-6-10-15-12(16)8-9-13(15)17/h8-9H,2-7,10-11H2,1H3
InChIKeyQILFJKPHWWRULS-UHFFFAOYSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.82
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 butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 69337666) is butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is QILFJKPHWWRULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-3-11-19-14(18)7-5-4-6-10-15-12(16)8-9-13(15)17/h8-9H,2-7,10-11H2,1H3.
What are the key properties of butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 267.32 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 69337666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).