7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid

C13H21NO4 — CID 68821083

IUPAC7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid
SMILESCCOC1CCC(=O)N1CCCCC=CC(=O)O
InChIInChI=1S/C13H21NO4/c1-2-18-12-9-8-11(15)14(12)10-6-4-3-5-7-13(16)17/h5,7,12H,2-4,6,8-10H2,1H3,(H,16,17)
InChIKeyKRZFLNFLCUYANE-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.78
Rot. Bonds8

About 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid

7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid (PubChem CID 68821083) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid.

Molecular Properties

Compound Name7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid
PubChem CID68821083
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid
SMILESCCOC1CCC(=O)N1CCCCC=CC(=O)O
InChIInChI=1S/C13H21NO4/c1-2-18-12-9-8-11(15)14(12)10-6-4-3-5-7-13(16)17/h5,7,12H,2-4,6,8-10H2,1H3,(H,16,17)
InChIKeyKRZFLNFLCUYANE-UHFFFAOYSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.78
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 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid?
The IUPAC name of 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid (CID 68821083) is 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid.
What is the SMILES notation for 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid?
The canonical SMILES for 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid is CCOC1CCC(=O)N1CCCCC=CC(=O)O.
What is the InChIKey of 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid?
The InChIKey is KRZFLNFLCUYANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-2-18-12-9-8-11(15)14(12)10-6-4-3-5-7-13(16)17/h5,7,12H,2-4,6,8-10H2,1H3,(H,16,17).
What are the key properties of 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid?
7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid is sourced from PubChem (CID 68821083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).