3-hydroxyimino-5-methylhex-5-en-2-one

C7H11NO2 — CID 73447335

IUPAC3-hydroxyimino-5-methylhex-5-en-2-one
SMILESC=C(C)CC(=NO)C(C)=O
InChIInChI=1S/C7H11NO2/c1-5(2)4-7(8-10)6(3)9/h10H,1,4H2,2-3H3
InChIKeyBWSSZMRIAJNKNL-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.37
Rot. Bonds3

About 3-hydroxyimino-5-methylhex-5-en-2-one

3-hydroxyimino-5-methylhex-5-en-2-one (PubChem CID 73447335) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-hydroxyimino-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name3-hydroxyimino-5-methylhex-5-en-2-one
PubChem CID73447335
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-hydroxyimino-5-methylhex-5-en-2-one
SMILESC=C(C)CC(=NO)C(C)=O
InChIInChI=1S/C7H11NO2/c1-5(2)4-7(8-10)6(3)9/h10H,1,4H2,2-3H3
InChIKeyBWSSZMRIAJNKNL-UHFFFAOYSA-N
XLogP1.37
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.37
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': 'isolated_alkene', '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 3-hydroxyimino-5-methylhex-5-en-2-one?
The IUPAC name of 3-hydroxyimino-5-methylhex-5-en-2-one (CID 73447335) is 3-hydroxyimino-5-methylhex-5-en-2-one.
What is the SMILES notation for 3-hydroxyimino-5-methylhex-5-en-2-one?
The canonical SMILES for 3-hydroxyimino-5-methylhex-5-en-2-one is C=C(C)CC(=NO)C(C)=O.
What is the InChIKey of 3-hydroxyimino-5-methylhex-5-en-2-one?
The InChIKey is BWSSZMRIAJNKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(2)4-7(8-10)6(3)9/h10H,1,4H2,2-3H3.
What are the key properties of 3-hydroxyimino-5-methylhex-5-en-2-one?
3-hydroxyimino-5-methylhex-5-en-2-one has a molecular weight of 141.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-5-methylhex-5-en-2-one is sourced from PubChem (CID 73447335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).