ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one

C13H25NO2 — CID 172577076

IUPACethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one
SMILESCC.CC(=O)/C=C/C(C)N1CCO[C@H](C)C1
InChIInChI=1S/C11H19NO2.C2H6/c1-9(4-5-10(2)13)12-6-7-14-11(3)8-12;1-2/h4-5,9,11H,6-8H2,1-3H3;1-2H3/b5-4+;/t9?,11-;/m1./s1
InChIKeyJLCNBQUFRRPBCB-JNFFGSFQSA-N
MW227.35 g/mol
LogP2.27
Rot. Bonds3

About ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one

ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one (PubChem CID 172577076) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one
PubChem CID172577076
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one
SMILESCC.CC(=O)/C=C/C(C)N1CCO[C@H](C)C1
InChIInChI=1S/C11H19NO2.C2H6/c1-9(4-5-10(2)13)12-6-7-14-11(3)8-12;1-2/h4-5,9,11H,6-8H2,1-3H3;1-2H3/b5-4+;/t9?,11-;/m1./s1
InChIKeyJLCNBQUFRRPBCB-JNFFGSFQSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.27
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-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one?
The IUPAC name of ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one (CID 172577076) is ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one.
What is the SMILES notation for ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one?
The canonical SMILES for ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one is CC.CC(=O)/C=C/C(C)N1CCO[C@H](C)C1.
What is the InChIKey of ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one?
The InChIKey is JLCNBQUFRRPBCB-JNFFGSFQSA-N. The full InChI is InChI=1S/C11H19NO2.C2H6/c1-9(4-5-10(2)13)12-6-7-14-11(3)8-12;1-2/h4-5,9,11H,6-8H2,1-3H3;1-2H3/b5-4+;/t9?,11-;/m1./s1.
What are the key properties of ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one?
ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one has a molecular weight of 227.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-[(2R)-2-methylmorpholin-4-yl]hex-3-en-2-one is sourced from PubChem (CID 172577076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).