(E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one

C9H17NO2 — CID 166698489

IUPAC(E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one
SMILESCCC(=O)/C=C/CN(C)CCO
InChIInChI=1S/C9H17NO2/c1-3-9(12)5-4-6-10(2)7-8-11/h4-5,11H,3,6-8H2,1-2H3/b5-4+
InChIKeyAAYDCIYAURYHIN-SNAWJCMRSA-N
MW171.24 g/mol
LogP0.45
Rot. Bonds6

About (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one

(E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one (PubChem CID 166698489) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one
PubChem CID166698489
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one
SMILESCCC(=O)/C=C/CN(C)CCO
InChIInChI=1S/C9H17NO2/c1-3-9(12)5-4-6-10(2)7-8-11/h4-5,11H,3,6-8H2,1-2H3/b5-4+
InChIKeyAAYDCIYAURYHIN-SNAWJCMRSA-N
XLogP0.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one?
The IUPAC name of (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one (CID 166698489) is (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one.
What is the SMILES notation for (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one?
The canonical SMILES for (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one is CCC(=O)/C=C/CN(C)CCO.
What is the InChIKey of (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one?
The InChIKey is AAYDCIYAURYHIN-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-9(12)5-4-6-10(2)7-8-11/h4-5,11H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one?
(E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one has a molecular weight of 171.24 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-hydroxyethyl(methyl)amino]hex-4-en-3-one is sourced from PubChem (CID 166698489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).