ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one

C14H25NO — CID 143841262

IUPACethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one
SMILESC=C1CNC(=O)/C1=C/C(C)=C\C.CC.CC
InChIInChI=1S/C10H13NO.2C2H6/c1-4-7(2)5-9-8(3)6-11-10(9)12;2*1-2/h4-5H,3,6H2,1-2H3,(H,11,12);2*1-2H3/b7-4-,9-5+;;
InChIKeyNMUMAMIFSSJAJD-GWZIQNFLSA-N
MW223.36 g/mol
LogP3.62
Rot. Bonds1

About ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one

ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one (PubChem CID 143841262) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Nameethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one
PubChem CID143841262
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Nameethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one
SMILESC=C1CNC(=O)/C1=C/C(C)=C\C.CC.CC
InChIInChI=1S/C10H13NO.2C2H6/c1-4-7(2)5-9-8(3)6-11-10(9)12;2*1-2/h4-5H,3,6H2,1-2H3,(H,11,12);2*1-2H3/b7-4-,9-5+;;
InChIKeyNMUMAMIFSSJAJD-GWZIQNFLSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The IUPAC name of ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one (CID 143841262) is ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one.
What is the SMILES notation for ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The canonical SMILES for ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one is C=C1CNC(=O)/C1=C/C(C)=C\C.CC.CC.
What is the InChIKey of ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one?
The InChIKey is NMUMAMIFSSJAJD-GWZIQNFLSA-N. The full InChI is InChI=1S/C10H13NO.2C2H6/c1-4-7(2)5-9-8(3)6-11-10(9)12;2*1-2/h4-5H,3,6H2,1-2H3,(H,11,12);2*1-2H3/b7-4-,9-5+;;.
What are the key properties of ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one?
ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one has a molecular weight of 223.36 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-[(Z)-2-methylbut-2-enylidene]-4-methylidenepyrrolidin-2-one is sourced from PubChem (CID 143841262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).