hex-3-enyl 2-oxopyrrolidine-1-carboxylate

C11H17NO3 — CID 54239726

IUPAChex-3-enyl 2-oxopyrrolidine-1-carboxylate
SMILESCCC=CCCOC(=O)N1CCCC1=O
InChIInChI=1S/C11H17NO3/c1-2-3-4-5-9-15-11(14)12-8-6-7-10(12)13/h3-4H,2,5-9H2,1H3
InChIKeyQPDHQJJSYALUPF-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.10
Rot. Bonds4

About hex-3-enyl 2-oxopyrrolidine-1-carboxylate

hex-3-enyl 2-oxopyrrolidine-1-carboxylate (PubChem CID 54239726) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is hex-3-enyl 2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namehex-3-enyl 2-oxopyrrolidine-1-carboxylate
PubChem CID54239726
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namehex-3-enyl 2-oxopyrrolidine-1-carboxylate
SMILESCCC=CCCOC(=O)N1CCCC1=O
InChIInChI=1S/C11H17NO3/c1-2-3-4-5-9-15-11(14)12-8-6-7-10(12)13/h3-4H,2,5-9H2,1H3
InChIKeyQPDHQJJSYALUPF-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 hex-3-enyl 2-oxopyrrolidine-1-carboxylate?
The IUPAC name of hex-3-enyl 2-oxopyrrolidine-1-carboxylate (CID 54239726) is hex-3-enyl 2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for hex-3-enyl 2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for hex-3-enyl 2-oxopyrrolidine-1-carboxylate is CCC=CCCOC(=O)N1CCCC1=O.
What is the InChIKey of hex-3-enyl 2-oxopyrrolidine-1-carboxylate?
The InChIKey is QPDHQJJSYALUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-3-4-5-9-15-11(14)12-8-6-7-10(12)13/h3-4H,2,5-9H2,1H3.
What are the key properties of hex-3-enyl 2-oxopyrrolidine-1-carboxylate?
hex-3-enyl 2-oxopyrrolidine-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 54239726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).