ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one

C16H31NO — CID 171627448

IUPACethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one
SMILESC=C/C=C1/CN(C)C(=O)/C1=C/C.CC.CC.CC
InChIInChI=1S/C10H13NO.3C2H6/c1-4-6-8-7-11(3)10(12)9(8)5-2;3*1-2/h4-6H,1,7H2,2-3H3;3*1-2H3/b8-6-,9-5+;;;
InChIKeyQPLHQGYLLUSUDK-VNIHKQLQSA-N
MW253.43 g/mol
LogP4.60
Rot. Bonds1

About ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one

ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one (PubChem CID 171627448) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one.

Molecular Properties

Compound Nameethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one
PubChem CID171627448
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Nameethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one
SMILESC=C/C=C1/CN(C)C(=O)/C1=C/C.CC.CC.CC
InChIInChI=1S/C10H13NO.3C2H6/c1-4-6-8-7-11(3)10(12)9(8)5-2;3*1-2/h4-6H,1,7H2,2-3H3;3*1-2H3/b8-6-,9-5+;;;
InChIKeyQPLHQGYLLUSUDK-VNIHKQLQSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
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,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one?
The IUPAC name of ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one (CID 171627448) is ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one.
What is the SMILES notation for ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one?
The canonical SMILES for ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one is C=C/C=C1/CN(C)C(=O)/C1=C/C.CC.CC.CC.
What is the InChIKey of ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one?
The InChIKey is QPLHQGYLLUSUDK-VNIHKQLQSA-N. The full InChI is InChI=1S/C10H13NO.3C2H6/c1-4-6-8-7-11(3)10(12)9(8)5-2;3*1-2/h4-6H,1,7H2,2-3H3;3*1-2H3/b8-6-,9-5+;;;.
What are the key properties of ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one?
ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one has a molecular weight of 253.43 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one is sourced from PubChem (CID 171627448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).