(E)-1-pyrrolidin-1-yloct-2-en-1-one

C12H21NO — CID 14028204

IUPAC(E)-1-pyrrolidin-1-yloct-2-en-1-one
SMILESCCCCC/C=C/C(=O)N1CCCC1
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h6,9H,2-5,7-8,10-11H2,1H3/b9-6+
InChIKeyRXXARZCPUBAUJE-RMKNXTFCSA-N
MW195.31 g/mol
LogP2.75
Rot. Bonds5

About (E)-1-pyrrolidin-1-yloct-2-en-1-one

(E)-1-pyrrolidin-1-yloct-2-en-1-one (PubChem CID 14028204) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-yloct-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyrrolidin-1-yloct-2-en-1-one
PubChem CID14028204
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E)-1-pyrrolidin-1-yloct-2-en-1-one
SMILESCCCCC/C=C/C(=O)N1CCCC1
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h6,9H,2-5,7-8,10-11H2,1H3/b9-6+
InChIKeyRXXARZCPUBAUJE-RMKNXTFCSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-pyrrolidin-1-yloct-2-en-1-one?
The IUPAC name of (E)-1-pyrrolidin-1-yloct-2-en-1-one (CID 14028204) is (E)-1-pyrrolidin-1-yloct-2-en-1-one.
What is the SMILES notation for (E)-1-pyrrolidin-1-yloct-2-en-1-one?
The canonical SMILES for (E)-1-pyrrolidin-1-yloct-2-en-1-one is CCCCC/C=C/C(=O)N1CCCC1.
What is the InChIKey of (E)-1-pyrrolidin-1-yloct-2-en-1-one?
The InChIKey is RXXARZCPUBAUJE-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h6,9H,2-5,7-8,10-11H2,1H3/b9-6+.
What are the key properties of (E)-1-pyrrolidin-1-yloct-2-en-1-one?
(E)-1-pyrrolidin-1-yloct-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-1-yloct-2-en-1-one is sourced from PubChem (CID 14028204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).