(E,5S)-5-(diethylamino)hex-3-en-2-one

C10H19NO — CID 177230850

IUPAC(E,5S)-5-(diethylamino)hex-3-en-2-one
SMILESCCN(CC)[C@@H](C)/C=C/C(C)=O
InChIInChI=1S/C10H19NO/c1-5-11(6-2)9(3)7-8-10(4)12/h7-9H,5-6H2,1-4H3/b8-7+/t9-/m0/s1
InChIKeyUYJFYFYFVWUZGF-FLOXNTQESA-N
MW169.27 g/mol
LogP1.86
Rot. Bonds5

About (E,5S)-5-(diethylamino)hex-3-en-2-one

(E,5S)-5-(diethylamino)hex-3-en-2-one (PubChem CID 177230850) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (E,5S)-5-(diethylamino)hex-3-en-2-one.

Molecular Properties

Compound Name(E,5S)-5-(diethylamino)hex-3-en-2-one
PubChem CID177230850
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(E,5S)-5-(diethylamino)hex-3-en-2-one
SMILESCCN(CC)[C@@H](C)/C=C/C(C)=O
InChIInChI=1S/C10H19NO/c1-5-11(6-2)9(3)7-8-10(4)12/h7-9H,5-6H2,1-4H3/b8-7+/t9-/m0/s1
InChIKeyUYJFYFYFVWUZGF-FLOXNTQESA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate
CID 131888386
(E)-5-ethylhept-3-en-2-one
CID 5463478
(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
5-hydroxyhept-3-en-2-one
CID 74046190
(E)-6-hydroxy-5-methyloct-3-en-2-one
CID 21022275
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
acetic acid;N,N-diethylbutan-2-amine;hydroiodide
CID 87971936
(E)-2-hydroxy-5-oxohex-3-enal
CID 45085286
acetic acid;2-methylbutane
CID 172862544
tributyl(3-oxobut-1-enyl)phosphanium
CID 88771980
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-(diethylamino)hex-3-en-2-one?
The IUPAC name of (E,5S)-5-(diethylamino)hex-3-en-2-one (CID 177230850) is (E,5S)-5-(diethylamino)hex-3-en-2-one.
What is the SMILES notation for (E,5S)-5-(diethylamino)hex-3-en-2-one?
The canonical SMILES for (E,5S)-5-(diethylamino)hex-3-en-2-one is CCN(CC)[C@@H](C)/C=C/C(C)=O.
What is the InChIKey of (E,5S)-5-(diethylamino)hex-3-en-2-one?
The InChIKey is UYJFYFYFVWUZGF-FLOXNTQESA-N. The full InChI is InChI=1S/C10H19NO/c1-5-11(6-2)9(3)7-8-10(4)12/h7-9H,5-6H2,1-4H3/b8-7+/t9-/m0/s1.
What are the key properties of (E,5S)-5-(diethylamino)hex-3-en-2-one?
(E,5S)-5-(diethylamino)hex-3-en-2-one has a molecular weight of 169.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-(diethylamino)hex-3-en-2-one is sourced from PubChem (CID 177230850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).