ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one

C14H25NO — CID 142107984

IUPACethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one
SMILESC=C.C=C/C(=C\C)C1(C)CCNC1=O.CC
InChIInChI=1S/C10H15NO.C2H6.C2H4/c1-4-8(5-2)10(3)6-7-11-9(10)12;2*1-2/h4-5H,1,6-7H2,2-3H3,(H,11,12);1-2H3;1-2H2/b8-5+;;
InChIKeyJPZDKKGGIVKOFB-RMZRELHQSA-N
MW223.36 g/mol
LogP3.47
Rot. Bonds2

About ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one

ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one (PubChem CID 142107984) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Nameethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one
PubChem CID142107984
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Nameethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one
SMILESC=C.C=C/C(=C\C)C1(C)CCNC1=O.CC
InChIInChI=1S/C10H15NO.C2H6.C2H4/c1-4-8(5-2)10(3)6-7-11-9(10)12;2*1-2/h4-5H,1,6-7H2,2-3H3,(H,11,12);1-2H3;1-2H2/b8-5+;;
InChIKeyJPZDKKGGIVKOFB-RMZRELHQSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one?
The IUPAC name of ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one (CID 142107984) is ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one.
What is the SMILES notation for ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one?
The canonical SMILES for ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one is C=C.C=C/C(=C\C)C1(C)CCNC1=O.CC.
What is the InChIKey of ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one?
The InChIKey is JPZDKKGGIVKOFB-RMZRELHQSA-N. The full InChI is InChI=1S/C10H15NO.C2H6.C2H4/c1-4-8(5-2)10(3)6-7-11-9(10)12;2*1-2/h4-5H,1,6-7H2,2-3H3,(H,11,12);1-2H3;1-2H2/b8-5+;;.
What are the key properties of ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one?
ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one has a molecular weight of 223.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;3-methyl-3-[(3E)-penta-1,3-dien-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 142107984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).