(3E)-3-hydroxyiminohex-5-en-2-one

C6H9NO2 — CID 14225425

IUPAC(3E)-3-hydroxyiminohex-5-en-2-one
SMILESC=CC/C(=N\O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-3-4-6(7-9)5(2)8/h3,9H,1,4H2,2H3/b7-6+
InChIKeyLQOJNPVYPMXTIL-VOTSOKGWSA-N
MW127.14 g/mol
LogP0.98
Rot. Bonds3

About (3E)-3-hydroxyiminohex-5-en-2-one

(3E)-3-hydroxyiminohex-5-en-2-one (PubChem CID 14225425) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (3E)-3-hydroxyiminohex-5-en-2-one.

Molecular Properties

Compound Name(3E)-3-hydroxyiminohex-5-en-2-one
PubChem CID14225425
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(3E)-3-hydroxyiminohex-5-en-2-one
SMILESC=CC/C(=N\O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-3-4-6(7-9)5(2)8/h3,9H,1,4H2,2H3/b7-6+
InChIKeyLQOJNPVYPMXTIL-VOTSOKGWSA-N
XLogP0.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.98
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 (3E)-3-hydroxyiminohex-5-en-2-one?
The IUPAC name of (3E)-3-hydroxyiminohex-5-en-2-one (CID 14225425) is (3E)-3-hydroxyiminohex-5-en-2-one.
What is the SMILES notation for (3E)-3-hydroxyiminohex-5-en-2-one?
The canonical SMILES for (3E)-3-hydroxyiminohex-5-en-2-one is C=CC/C(=N\O)C(C)=O.
What is the InChIKey of (3E)-3-hydroxyiminohex-5-en-2-one?
The InChIKey is LQOJNPVYPMXTIL-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-4-6(7-9)5(2)8/h3,9H,1,4H2,2H3/b7-6+.
What are the key properties of (3E)-3-hydroxyiminohex-5-en-2-one?
(3E)-3-hydroxyiminohex-5-en-2-one has a molecular weight of 127.14 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyiminohex-5-en-2-one is sourced from PubChem (CID 14225425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).