prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C13H15NO4 — CID 59324353

IUPACprop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC#CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H15NO4/c1-2-10-18-13(17)6-4-3-5-9-14-11(15)7-8-12(14)16/h1,7-8H,3-6,9-10H2
InChIKeyOLVOMNIMENVGEZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.65
Rot. Bonds7

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

prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 59324353) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Nameprop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID59324353
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameprop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC#CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H15NO4/c1-2-10-18-13(17)6-4-3-5-9-14-11(15)7-8-12(14)16/h1,7-8H,3-6,9-10H2
InChIKeyOLVOMNIMENVGEZ-UHFFFAOYSA-N
XLogP0.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.65
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 59324353) is prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is C#CCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is OLVOMNIMENVGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-10-18-13(17)6-4-3-5-9-14-11(15)7-8-12(14)16/h1,7-8H,3-6,9-10H2.
What are the key properties of prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 249.27 g/mol, XLogP of 0.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 59324353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).