ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate

C13H21NO4 — CID 2964484

IUPACethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCCCCCN1CC(C(=O)OCC)C(=O)C1=O
InChIInChI=1S/C13H21NO4/c1-3-5-6-7-8-14-9-10(11(15)12(14)16)13(17)18-4-2/h10H,3-9H2,1-2H3
InChIKeyVHTMDZTUJJYIFB-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.16
Rot. Bonds7

About ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate

ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 2964484) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID2964484
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCCCCCN1CC(C(=O)OCC)C(=O)C1=O
InChIInChI=1S/C13H21NO4/c1-3-5-6-7-8-14-9-10(11(15)12(14)16)13(17)18-4-2/h10H,3-9H2,1-2H3
InChIKeyVHTMDZTUJJYIFB-UHFFFAOYSA-N
XLogP1.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate (CID 2964484) is ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate is CCCCCCN1CC(C(=O)OCC)C(=O)C1=O.
What is the InChIKey of ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is VHTMDZTUJJYIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-5-6-7-8-14-9-10(11(15)12(14)16)13(17)18-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate?
ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2964484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).