ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one

C13H21NO — CID 155744201

IUPACethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one
SMILESC=C/C(=C\C=C/C)C1CCC(=O)N1.CC
InChIInChI=1S/C11H15NO.C2H6/c1-3-5-6-9(4-2)10-7-8-11(13)12-10;1-2/h3-6,10H,2,7-8H2,1H3,(H,12,13);1-2H3/b5-3-,9-6+;
InChIKeyJPEGMMDBJIGLLN-XRVNEYCPSA-N
MW207.32 g/mol
LogP2.98
Rot. Bonds3

About ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one

ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one (PubChem CID 155744201) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Nameethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one
PubChem CID155744201
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one
SMILESC=C/C(=C\C=C/C)C1CCC(=O)N1.CC
InChIInChI=1S/C11H15NO.C2H6/c1-3-5-6-9(4-2)10-7-8-11(13)12-10;1-2/h3-6,10H,2,7-8H2,1H3,(H,12,13);1-2H3/b5-3-,9-6+;
InChIKeyJPEGMMDBJIGLLN-XRVNEYCPSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one?
The IUPAC name of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one (CID 155744201) is ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one.
What is the SMILES notation for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one?
The canonical SMILES for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one is C=C/C(=C\C=C/C)C1CCC(=O)N1.CC.
What is the InChIKey of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one?
The InChIKey is JPEGMMDBJIGLLN-XRVNEYCPSA-N. The full InChI is InChI=1S/C11H15NO.C2H6/c1-3-5-6-9(4-2)10-7-8-11(13)12-10;1-2/h3-6,10H,2,7-8H2,1H3,(H,12,13);1-2H3/b5-3-,9-6+;.
What are the key properties of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one?
ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one has a molecular weight of 207.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 155744201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).