ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate

C12H17NO3 — CID 173343970

IUPACethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate
SMILESC=COC(=O)CC=CC(C)N1CCCC1=O
InChIInChI=1S/C12H17NO3/c1-3-16-12(15)8-4-6-10(2)13-9-5-7-11(13)14/h3-4,6,10H,1,5,7-9H2,2H3
InChIKeyJLYRHGXLCBDATA-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.63
Rot. Bonds5

About ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate

ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate (PubChem CID 173343970) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate.

Molecular Properties

Compound Nameethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate
PubChem CID173343970
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate
SMILESC=COC(=O)CC=CC(C)N1CCCC1=O
InChIInChI=1S/C12H17NO3/c1-3-16-12(15)8-4-6-10(2)13-9-5-7-11(13)14/h3-4,6,10H,1,5,7-9H2,2H3
InChIKeyJLYRHGXLCBDATA-UHFFFAOYSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate?
The IUPAC name of ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate (CID 173343970) is ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate.
What is the SMILES notation for ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate?
The canonical SMILES for ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate is C=COC(=O)CC=CC(C)N1CCCC1=O.
What is the InChIKey of ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate?
The InChIKey is JLYRHGXLCBDATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-16-12(15)8-4-6-10(2)13-9-5-7-11(13)14/h3-4,6,10H,1,5,7-9H2,2H3.
What are the key properties of ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate?
ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate has a molecular weight of 223.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 5-(2-oxopyrrolidin-1-yl)hex-3-enoate is sourced from PubChem (CID 173343970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).