3-ethyl-4-(2-hydroxyethylimino)pentan-2-one

C9H17NO2 — CID 139752199

IUPAC3-ethyl-4-(2-hydroxyethylimino)pentan-2-one
SMILESCCC(C(C)=O)/C(C)=N/CCO
InChIInChI=1S/C9H17NO2/c1-4-9(8(3)12)7(2)10-5-6-11/h9,11H,4-6H2,1-3H3/b10-7+
InChIKeyVSRJMTWXOIICSC-JXMROGBWSA-N
MW171.24 g/mol
LogP1.05
Rot. Bonds5

About 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one

3-ethyl-4-(2-hydroxyethylimino)pentan-2-one (PubChem CID 139752199) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one.

Molecular Properties

Compound Name3-ethyl-4-(2-hydroxyethylimino)pentan-2-one
PubChem CID139752199
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-ethyl-4-(2-hydroxyethylimino)pentan-2-one
SMILESCCC(C(C)=O)/C(C)=N/CCO
InChIInChI=1S/C9H17NO2/c1-4-9(8(3)12)7(2)10-5-6-11/h9,11H,4-6H2,1-3H3/b10-7+
InChIKeyVSRJMTWXOIICSC-JXMROGBWSA-N
XLogP1.05
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Pentanone, 4-[(2-hydroxyethyl)imino]-
CID 12089745
4-[2-Hydroxy-3-(4-oxopentan-2-ylideneamino)propyl]iminopentan-2-one
CID 91071981
(4E)-4-[(2-Hydroxypropyl)imino]pentan-2-one
CID 71357649
5-(2-Hydroxyethylimino)-2,2-dimethylhexan-3-one
CID 86180038
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione
CID 91349136
4-(2-Hydroxyethylimino)-3-methylpentan-2-one
CID 131227268
5-(2-Hydroxyethylimino)heptan-3-one
CID 139343060
4-(1-Hydroxybutan-2-ylimino)pentan-2-one
CID 139343080
3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]hexan-2-one
CID 139752183
2-Acetyl-3-(2-hydroxyethylimino)butanenitrile
CID 139752202
Methyl 2-ethyl-3-(2-hydroxyethylimino)butanoate
CID 23261077
4-[(2R)-2-hydroxypropyl]iminopentan-2-one
CID 100989127

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one?
The IUPAC name of 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one (CID 139752199) is 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one.
What is the SMILES notation for 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one?
The canonical SMILES for 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one is CCC(C(C)=O)/C(C)=N/CCO.
What is the InChIKey of 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one?
The InChIKey is VSRJMTWXOIICSC-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-9(8(3)12)7(2)10-5-6-11/h9,11H,4-6H2,1-3H3/b10-7+.
What are the key properties of 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one?
3-ethyl-4-(2-hydroxyethylimino)pentan-2-one has a molecular weight of 171.24 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-hydroxyethylimino)pentan-2-one is sourced from PubChem (CID 139752199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).