ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide

C15H23NO3 — CID 91136473

IUPACethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide
SMILESCC.CC(=O)C(c1ccccc1)C(C)C(C)=[N+]([O-])O
InChIInChI=1S/C13H17NO3.C2H6/c1-9(10(2)14(16)17)13(11(3)15)12-7-5-4-6-8-12;1-2/h4-9,13H,1-3H3,(H,16,17);1-2H3
InChIKeyQKKJJLMSHDISBJ-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.38
Rot. Bonds4

About ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide

ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide (PubChem CID 91136473) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide.

Molecular Properties

Compound Nameethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide
PubChem CID91136473
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide
SMILESCC.CC(=O)C(c1ccccc1)C(C)C(C)=[N+]([O-])O
InChIInChI=1S/C13H17NO3.C2H6/c1-9(10(2)14(16)17)13(11(3)15)12-7-5-4-6-8-12;1-2/h4-9,13H,1-3H3,(H,16,17);1-2H3
InChIKeyQKKJJLMSHDISBJ-UHFFFAOYSA-N
XLogP3.38
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
4-methyl-3-phenylhex-5-yn-2-one
CID 14713493
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
nitric acid;1-phenylethanol
CID 67855225
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
acetic acid;cumene
CID 172767405
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
N,N'-dimethyl-2,3-diphenylbutanediamide
CID 15634660
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485

Frequently Asked Questions

What is the IUPAC name of ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide?
The IUPAC name of ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide (CID 91136473) is ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide.
What is the SMILES notation for ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide?
The canonical SMILES for ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide is CC.CC(=O)C(c1ccccc1)C(C)C(C)=[N+]([O-])O.
What is the InChIKey of ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide?
The InChIKey is QKKJJLMSHDISBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C2H6/c1-9(10(2)14(16)17)13(11(3)15)12-7-5-4-6-8-12;1-2/h4-9,13H,1-3H3,(H,16,17);1-2H3.
What are the key properties of ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide?
ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide has a molecular weight of 265.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hydroxy-3-methyl-5-oxo-4-phenylhexan-2-imine oxide is sourced from PubChem (CID 91136473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).