[(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate

C11H17NO3 — CID 144594774

IUPAC[(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate
SMILESO=COC/C=C/CCC(=O)N1CCCC1
InChIInChI=1S/C11H17NO3/c13-10-15-9-5-1-2-6-11(14)12-7-3-4-8-12/h1,5,10H,2-4,6-9H2/b5-1+
InChIKeyPPHFAMGJOUZZMI-ORCRQEGFSA-N
MW211.26 g/mol
LogP1.12
Rot. Bonds6

About [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate

[(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate (PubChem CID 144594774) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate.

Molecular Properties

Compound Name[(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate
PubChem CID144594774
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name[(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate
SMILESO=COC/C=C/CCC(=O)N1CCCC1
InChIInChI=1S/C11H17NO3/c13-10-15-9-5-1-2-6-11(14)12-7-3-4-8-12/h1,5,10H,2-4,6-9H2/b5-1+
InChIKeyPPHFAMGJOUZZMI-ORCRQEGFSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate?
The IUPAC name of [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate (CID 144594774) is [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate.
What is the SMILES notation for [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate?
The canonical SMILES for [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate is O=COC/C=C/CCC(=O)N1CCCC1.
What is the InChIKey of [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate?
The InChIKey is PPHFAMGJOUZZMI-ORCRQEGFSA-N. The full InChI is InChI=1S/C11H17NO3/c13-10-15-9-5-1-2-6-11(14)12-7-3-4-8-12/h1,5,10H,2-4,6-9H2/b5-1+.
What are the key properties of [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate?
[(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate has a molecular weight of 211.26 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-oxo-6-pyrrolidin-1-ylhex-2-enyl] formate is sourced from PubChem (CID 144594774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).