ethane;(E)-5-morpholin-4-ylpent-3-en-2-one

C13H27NO2 — CID 144964256

IUPACethane;(E)-5-morpholin-4-ylpent-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C9H15NO2.2C2H6/c1-9(11)3-2-4-10-5-7-12-8-6-10;2*1-2/h2-3H,4-8H2,1H3;2*1-2H3/b3-2+;;
InChIKeyQYWIUNJXPJPZEI-WTVBWJGASA-N
MW229.36 g/mol
LogP2.52
Rot. Bonds3

About ethane;(E)-5-morpholin-4-ylpent-3-en-2-one

ethane;(E)-5-morpholin-4-ylpent-3-en-2-one (PubChem CID 144964256) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethane;(E)-5-morpholin-4-ylpent-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-5-morpholin-4-ylpent-3-en-2-one
PubChem CID144964256
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethane;(E)-5-morpholin-4-ylpent-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C9H15NO2.2C2H6/c1-9(11)3-2-4-10-5-7-12-8-6-10;2*1-2/h2-3H,4-8H2,1H3;2*1-2H3/b3-2+;;
InChIKeyQYWIUNJXPJPZEI-WTVBWJGASA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;(E)-5-morpholin-4-ylpent-3-en-2-one?
The IUPAC name of ethane;(E)-5-morpholin-4-ylpent-3-en-2-one (CID 144964256) is ethane;(E)-5-morpholin-4-ylpent-3-en-2-one.
What is the SMILES notation for ethane;(E)-5-morpholin-4-ylpent-3-en-2-one?
The canonical SMILES for ethane;(E)-5-morpholin-4-ylpent-3-en-2-one is CC.CC.CC(=O)/C=C/CN1CCOCC1.
What is the InChIKey of ethane;(E)-5-morpholin-4-ylpent-3-en-2-one?
The InChIKey is QYWIUNJXPJPZEI-WTVBWJGASA-N. The full InChI is InChI=1S/C9H15NO2.2C2H6/c1-9(11)3-2-4-10-5-7-12-8-6-10;2*1-2/h2-3H,4-8H2,1H3;2*1-2H3/b3-2+;;.
What are the key properties of ethane;(E)-5-morpholin-4-ylpent-3-en-2-one?
ethane;(E)-5-morpholin-4-ylpent-3-en-2-one has a molecular weight of 229.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-morpholin-4-ylpent-3-en-2-one is sourced from PubChem (CID 144964256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).