ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one

C15H27NO2 — CID 167507972

IUPACethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one
SMILESC=C/C(OC)=C1/C(=O)N(C)C/C1=C/C.CC.CC
InChIInChI=1S/C11H15NO2.2C2H6/c1-5-8-7-12(3)11(13)10(8)9(6-2)14-4;2*1-2/h5-6H,2,7H2,1,3-4H3;2*1-2H3/b8-5-,10-9-;;
InChIKeyXTYKUVOPSYGXOL-AJXXXUAMSA-N
MW253.39 g/mol
LogP3.54
Rot. Bonds2

About ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one

ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one (PubChem CID 167507972) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one
PubChem CID167507972
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one
SMILESC=C/C(OC)=C1/C(=O)N(C)C/C1=C/C.CC.CC
InChIInChI=1S/C11H15NO2.2C2H6/c1-5-8-7-12(3)11(13)10(8)9(6-2)14-4;2*1-2/h5-6H,2,7H2,1,3-4H3;2*1-2H3/b8-5-,10-9-;;
InChIKeyXTYKUVOPSYGXOL-AJXXXUAMSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one?
The IUPAC name of ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one (CID 167507972) is ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one.
What is the SMILES notation for ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one?
The canonical SMILES for ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one is C=C/C(OC)=C1/C(=O)N(C)C/C1=C/C.CC.CC.
What is the InChIKey of ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one?
The InChIKey is XTYKUVOPSYGXOL-AJXXXUAMSA-N. The full InChI is InChI=1S/C11H15NO2.2C2H6/c1-5-8-7-12(3)11(13)10(8)9(6-2)14-4;2*1-2/h5-6H,2,7H2,1,3-4H3;2*1-2H3/b8-5-,10-9-;;.
What are the key properties of ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one?
ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one has a molecular weight of 253.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 167507972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).