(4E)-4-hydroxyimino-2,5-dimethylhexan-3-one

C8H15NO2 — CID 13405421

IUPAC(4E)-4-hydroxyimino-2,5-dimethylhexan-3-one
SMILESCC(C)C(=O)/C(=N/O)C(C)C
InChIInChI=1S/C8H15NO2/c1-5(2)7(9-11)8(10)6(3)4/h5-6,11H,1-4H3/b9-7+
InChIKeyVGZOSZLFXNGJMJ-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.70
Rot. Bonds3

About (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one

(4E)-4-hydroxyimino-2,5-dimethylhexan-3-one (PubChem CID 13405421) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one.

Molecular Properties

Compound Name(4E)-4-hydroxyimino-2,5-dimethylhexan-3-one
PubChem CID13405421
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(4E)-4-hydroxyimino-2,5-dimethylhexan-3-one
SMILESCC(C)C(=O)/C(=N/O)C(C)C
InChIInChI=1S/C8H15NO2/c1-5(2)7(9-11)8(10)6(3)4/h5-6,11H,1-4H3/b9-7+
InChIKeyVGZOSZLFXNGJMJ-VQHVLOKHSA-N
XLogP1.70
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one?
The IUPAC name of (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one (CID 13405421) is (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one.
What is the SMILES notation for (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one?
The canonical SMILES for (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one is CC(C)C(=O)/C(=N/O)C(C)C.
What is the InChIKey of (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one?
The InChIKey is VGZOSZLFXNGJMJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5(2)7(9-11)8(10)6(3)4/h5-6,11H,1-4H3/b9-7+.
What are the key properties of (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one?
(4E)-4-hydroxyimino-2,5-dimethylhexan-3-one has a molecular weight of 157.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-hydroxyimino-2,5-dimethylhexan-3-one is sourced from PubChem (CID 13405421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).