(4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one

C7H14N2O2 — CID 142034836

IUPAC(4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one
SMILESC/C(=N\O)C(=O)CCN(C)C
InChIInChI=1S/C7H14N2O2/c1-6(8-11)7(10)4-5-9(2)3/h11H,4-5H2,1-3H3/b8-6+
InChIKeyPKJRMFYSIBTGSC-SOFGYWHQSA-N
MW158.20 g/mol
LogP0.36
Rot. Bonds4

About (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one

(4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one (PubChem CID 142034836) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one.

Molecular Properties

Compound Name(4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one
PubChem CID142034836
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name(4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one
SMILESC/C(=N\O)C(=O)CCN(C)C
InChIInChI=1S/C7H14N2O2/c1-6(8-11)7(10)4-5-9(2)3/h11H,4-5H2,1-3H3/b8-6+
InChIKeyPKJRMFYSIBTGSC-SOFGYWHQSA-N
XLogP0.36
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(dimethylamino)-4-hydroxyiminopentan-3-one?
The IUPAC name of (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one (CID 142034836) is (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one.
What is the SMILES notation for (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one?
The canonical SMILES for (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one is C/C(=N\O)C(=O)CCN(C)C.
What is the InChIKey of (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one?
The InChIKey is PKJRMFYSIBTGSC-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-6(8-11)7(10)4-5-9(2)3/h11H,4-5H2,1-3H3/b8-6+.
What are the key properties of (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one?
(4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(dimethylamino)-4-hydroxyiminopentan-3-one is sourced from PubChem (CID 142034836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).