1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one

C12H15NO2 — CID 11458389

IUPAC1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one
SMILESCC#CCC/C=C/C(=O)N1CCCC1=O
InChIInChI=1S/C12H15NO2/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(13)15/h6,8H,4-5,7,9-10H2,1H3/b8-6+
InChIKeyULNOTJBSJLYBNW-SOFGYWHQSA-N
MW205.26 g/mol
LogP1.50
Rot. Bonds3

About 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one

1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one (PubChem CID 11458389) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one
PubChem CID11458389
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one
SMILESCC#CCC/C=C/C(=O)N1CCCC1=O
InChIInChI=1S/C12H15NO2/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(13)15/h6,8H,4-5,7,9-10H2,1H3/b8-6+
InChIKeyULNOTJBSJLYBNW-SOFGYWHQSA-N
XLogP1.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,10Z)-1-pyrrolidin-1-yltetradeca-2,4,10-trien-8-yn-1-one
CID 21681004
1-Pyrrolidin-1-yltetradeca-2,4,10-trien-8-yn-1-one
CID 73823902
1-Pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one
CID 163026154
1-Pyrrolidin-1-yltetradeca-2,4-dien-8,10-diyn-1-one
CID 163031463
Pyrrolidin-2-one, N-crotonoyl-
CID 5365844
1-[(E)-4-methylpent-2-enoyl]pyrrolidin-2-one
CID 11252348
1-Pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one
CID 162896064
Variotin B
CID 170990270
1-But-2-enoylpyrrolidin-2-one
CID 549610
(3E)-1-ethyl-3-ethylidenepyrrolidine-2,5-dione
CID 12122746
(3Z)-4-ethenyl-3-ethylidene-1-methylpyrrolidin-2-one
CID 45082943
1-Pent-2-enoylpyrrolidin-2-one
CID 85780468

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one?
The IUPAC name of 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one (CID 11458389) is 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one is CC#CCC/C=C/C(=O)N1CCCC1=O.
What is the InChIKey of 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one?
The InChIKey is ULNOTJBSJLYBNW-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(13)15/h6,8H,4-5,7,9-10H2,1H3/b8-6+.
What are the key properties of 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one?
1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-oct-2-en-6-ynoyl]pyrrolidin-2-one is sourced from PubChem (CID 11458389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).