6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid

C12H19NO4 — CID 68821768

IUPAC6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid
SMILESCCOC1CCC(=O)N1CCCC=CC(=O)O
InChIInChI=1S/C12H19NO4/c1-2-17-11-8-7-10(14)13(11)9-5-3-4-6-12(15)16/h4,6,11H,2-3,5,7-9H2,1H3,(H,15,16)
InChIKeyNIIXAGFAZMQPNZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.39
Rot. Bonds7

About 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid

6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid (PubChem CID 68821768) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid.

Molecular Properties

Compound Name6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid
PubChem CID68821768
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid
SMILESCCOC1CCC(=O)N1CCCC=CC(=O)O
InChIInChI=1S/C12H19NO4/c1-2-17-11-8-7-10(14)13(11)9-5-3-4-6-12(15)16/h4,6,11H,2-3,5,7-9H2,1H3,(H,15,16)
InChIKeyNIIXAGFAZMQPNZ-UHFFFAOYSA-N
XLogP1.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid?
The IUPAC name of 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid (CID 68821768) is 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid.
What is the SMILES notation for 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid?
The canonical SMILES for 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid is CCOC1CCC(=O)N1CCCC=CC(=O)O.
What is the InChIKey of 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid?
The InChIKey is NIIXAGFAZMQPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-17-11-8-7-10(14)13(11)9-5-3-4-6-12(15)16/h4,6,11H,2-3,5,7-9H2,1H3,(H,15,16).
What are the key properties of 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid?
6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid is sourced from PubChem (CID 68821768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).