(2,5-dioxopyrrol-1-yl)methyl octanoate

C13H19NO4 — CID 54505170

IUPAC(2,5-dioxopyrrol-1-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-5-6-7-13(17)18-10-14-11(15)8-9-12(14)16/h8-9H,2-7,10H2,1H3
InChIKeyYFECLXWMBNTIBZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.77
Rot. Bonds8

About (2,5-dioxopyrrol-1-yl)methyl octanoate

(2,5-dioxopyrrol-1-yl)methyl octanoate (PubChem CID 54505170) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)methyl octanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)methyl octanoate
PubChem CID54505170
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2,5-dioxopyrrol-1-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-5-6-7-13(17)18-10-14-11(15)8-9-12(14)16/h8-9H,2-7,10H2,1H3
InChIKeyYFECLXWMBNTIBZ-UHFFFAOYSA-N
XLogP1.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.77
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 (2,5-dioxopyrrol-1-yl)methyl octanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl)methyl octanoate (CID 54505170) is (2,5-dioxopyrrol-1-yl)methyl octanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)methyl octanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)methyl octanoate is CCCCCCCC(=O)OCN1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)methyl octanoate?
The InChIKey is YFECLXWMBNTIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-4-5-6-7-13(17)18-10-14-11(15)8-9-12(14)16/h8-9H,2-7,10H2,1H3.
What are the key properties of (2,5-dioxopyrrol-1-yl)methyl octanoate?
(2,5-dioxopyrrol-1-yl)methyl octanoate has a molecular weight of 253.30 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)methyl octanoate is sourced from PubChem (CID 54505170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).