5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one

C13H25NO2 — CID 139890578

IUPAC5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one
SMILESCC(C)(C)C(=O)C/C(=N\CCO)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-12(2,3)10(14-7-8-15)9-11(16)13(4,5)6/h15H,7-9H2,1-6H3/b14-10+
InChIKeyZRYXQYMRGYFIGU-GXDHUFHOSA-N
MW227.35 g/mol
LogP2.47
Rot. Bonds4

About 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one

5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one (PubChem CID 139890578) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one.

Molecular Properties

Compound Name5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one
PubChem CID139890578
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one
SMILESCC(C)(C)C(=O)C/C(=N\CCO)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-12(2,3)10(14-7-8-15)9-11(16)13(4,5)6/h15H,7-9H2,1-6H3/b14-10+
InChIKeyZRYXQYMRGYFIGU-GXDHUFHOSA-N
XLogP2.47
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.47
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

5-(2-Hydroxyethylimino)-3,3-dimethylcyclohexan-1-one
CID 7013254
(5E)-2,2,6,6-Tetramethyl-5-(propylimino)heptan-3-one
CID 71356048
5-(2-Methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one
CID 86171235
5-(2-Hydroxyethylimino)-2,2-dimethylhexan-3-one
CID 86180038
5-(Hydroxymethylimino)-2,2-dimethylhexan-3-one
CID 88458400
5-(3-Methoxypropylimino)-2,2,6,6-tetramethylheptan-3-one
CID 91408113
5-(2-Hydroxyethylimino)heptan-3-one
CID 139343060
3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]hexan-2-one
CID 139752183
5-(1-Hydroxyethylimino)heptan-3-one
CID 173815352
5-(2-Hydroxyethylimino)-2,6-dimethylheptan-3-one
CID 101171163
5-[(2R)-2-hydroxypropyl]imino-2,6-dimethylheptan-3-one
CID 101171164
5-[(2S)-2-hydroxypropyl]imino-2,6-dimethylheptan-3-one
CID 101171165

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one?
The IUPAC name of 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one (CID 139890578) is 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one.
What is the SMILES notation for 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one?
The canonical SMILES for 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one is CC(C)(C)C(=O)C/C(=N\CCO)C(C)(C)C.
What is the InChIKey of 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one?
The InChIKey is ZRYXQYMRGYFIGU-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2,3)10(14-7-8-15)9-11(16)13(4,5)6/h15H,7-9H2,1-6H3/b14-10+.
What are the key properties of 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one?
5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one has a molecular weight of 227.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylimino)-2,2,6,6-tetramethylheptan-3-one is sourced from PubChem (CID 139890578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).