(2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one

C16H27NO — CID 132523022

IUPAC(2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one
SMILESC/C=C/C=C(/CCCCCC)C(=O)N1CCCC1
InChIInChI=1S/C16H27NO/c1-3-5-7-8-12-15(11-6-4-2)16(18)17-13-9-10-14-17/h4,6,11H,3,5,7-10,12-14H2,1-2H3/b6-4+,15-11-
InChIKeyOHBZUGSYDBYPHA-FTQKHDRASA-N
MW249.40 g/mol
LogP4.08
Rot. Bonds7

About (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one

(2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one (PubChem CID 132523022) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one
PubChem CID132523022
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one
SMILESC/C=C/C=C(/CCCCCC)C(=O)N1CCCC1
InChIInChI=1S/C16H27NO/c1-3-5-7-8-12-15(11-6-4-2)16(18)17-13-9-10-14-17/h4,6,11H,3,5,7-10,12-14H2,1-2H3/b6-4+,15-11-
InChIKeyOHBZUGSYDBYPHA-FTQKHDRASA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.08
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 574649
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CID 15438765
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(2E,4E)-5-methyldodeca-2,4-diene
CID 143978306
1-piperidin-1-ylnonane-1,3-dione
CID 134893639
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
but-2-ene;octadecanoic acid
CID 174621561
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one?
The IUPAC name of (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one (CID 132523022) is (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one.
What is the SMILES notation for (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one?
The canonical SMILES for (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one is C/C=C/C=C(/CCCCCC)C(=O)N1CCCC1.
What is the InChIKey of (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one?
The InChIKey is OHBZUGSYDBYPHA-FTQKHDRASA-N. The full InChI is InChI=1S/C16H27NO/c1-3-5-7-8-12-15(11-6-4-2)16(18)17-13-9-10-14-17/h4,6,11H,3,5,7-10,12-14H2,1-2H3/b6-4+,15-11-.
What are the key properties of (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one?
(2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one has a molecular weight of 249.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-but-2-enylidene]-1-pyrrolidin-1-yloctan-1-one is sourced from PubChem (CID 132523022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).