(3E)-3-hydroxyimino-6-methylhept-6-en-2-one

C8H13NO2 — CID 14225426

IUPAC(3E)-3-hydroxyimino-6-methylhept-6-en-2-one
SMILESC=C(C)CC/C(=N\O)C(C)=O
InChIInChI=1S/C8H13NO2/c1-6(2)4-5-8(9-11)7(3)10/h11H,1,4-5H2,2-3H3/b9-8+
InChIKeyHXYFYNPJXOZYNV-CMDGGOBGSA-N
MW155.20 g/mol
LogP1.76
Rot. Bonds4

About (3E)-3-hydroxyimino-6-methylhept-6-en-2-one

(3E)-3-hydroxyimino-6-methylhept-6-en-2-one (PubChem CID 14225426) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3E)-3-hydroxyimino-6-methylhept-6-en-2-one.

Molecular Properties

Compound Name(3E)-3-hydroxyimino-6-methylhept-6-en-2-one
PubChem CID14225426
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3E)-3-hydroxyimino-6-methylhept-6-en-2-one
SMILESC=C(C)CC/C(=N\O)C(C)=O
InChIInChI=1S/C8H13NO2/c1-6(2)4-5-8(9-11)7(3)10/h11H,1,4-5H2,2-3H3/b9-8+
InChIKeyHXYFYNPJXOZYNV-CMDGGOBGSA-N
XLogP1.76
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.76
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-hydroxyimino-6-methylhept-6-en-2-one?
The IUPAC name of (3E)-3-hydroxyimino-6-methylhept-6-en-2-one (CID 14225426) is (3E)-3-hydroxyimino-6-methylhept-6-en-2-one.
What is the SMILES notation for (3E)-3-hydroxyimino-6-methylhept-6-en-2-one?
The canonical SMILES for (3E)-3-hydroxyimino-6-methylhept-6-en-2-one is C=C(C)CC/C(=N\O)C(C)=O.
What is the InChIKey of (3E)-3-hydroxyimino-6-methylhept-6-en-2-one?
The InChIKey is HXYFYNPJXOZYNV-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(2)4-5-8(9-11)7(3)10/h11H,1,4-5H2,2-3H3/b9-8+.
What are the key properties of (3E)-3-hydroxyimino-6-methylhept-6-en-2-one?
(3E)-3-hydroxyimino-6-methylhept-6-en-2-one has a molecular weight of 155.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyimino-6-methylhept-6-en-2-one is sourced from PubChem (CID 14225426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).