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

C13H19NO4 — CID 58516551

IUPACpropan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-10(2)18-13(17)6-4-3-5-9-14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyGLRKFQGXIHBHGD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds7

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

propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 58516551) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID58516551
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namepropan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-10(2)18-13(17)6-4-3-5-9-14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyGLRKFQGXIHBHGD-UHFFFAOYSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
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 propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 58516551) is propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(C)OC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is GLRKFQGXIHBHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10(2)18-13(17)6-4-3-5-9-14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 253.30 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 58516551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).