13-(2,5-dioxopyrrol-1-yl)tridecanoic acid

C17H27NO4 — CID 71336496

IUPAC13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c19-15-12-13-16(20)18(15)14-10-8-6-4-2-1-3-5-7-9-11-17(21)22/h12-13H,1-11,14H2,(H,21,22)
InChIKeyHZCBTRFPBNHGBS-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.29
Rot. Bonds13

About 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid

13-(2,5-dioxopyrrol-1-yl)tridecanoic acid (PubChem CID 71336496) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid.

Molecular Properties

Compound Name13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
PubChem CID71336496
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c19-15-12-13-16(20)18(15)14-10-8-6-4-2-1-3-5-7-9-11-17(21)22/h12-13H,1-11,14H2,(H,21,22)
InChIKeyHZCBTRFPBNHGBS-UHFFFAOYSA-N
XLogP3.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;pyrrolidine-2,5-dione
CID 155715117
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
CID 170745532
CID 170745532
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid
CID 123221615
3-[2-[2-[2-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162034103
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162034105
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
1-(7-amino-6-oxoheptyl)pyrrole-2,5-dione
CID 58173868
1-(12-amino-11-oxododecyl)pyrrole-2,5-dione
CID 58173871
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027

Frequently Asked Questions

What is the IUPAC name of 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid?
The IUPAC name of 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid (CID 71336496) is 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid.
What is the SMILES notation for 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid?
The canonical SMILES for 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid is O=C(O)CCCCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid?
The InChIKey is HZCBTRFPBNHGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c19-15-12-13-16(20)18(15)14-10-8-6-4-2-1-3-5-7-9-11-17(21)22/h12-13H,1-11,14H2,(H,21,22).
What are the key properties of 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid?
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,5-dioxopyrrol-1-yl)tridecanoic acid is sourced from PubChem (CID 71336496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).