(E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one

C8H15NO2 — CID 135176837

IUPAC(E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one
SMILESCC(=O)/C=C/CN(C)CCO
InChIInChI=1S/C8H15NO2/c1-8(11)4-3-5-9(2)6-7-10/h3-4,10H,5-7H2,1-2H3/b4-3+
InChIKeyATNWKBCXEBZSER-ONEGZZNKSA-N
MW157.21 g/mol
LogP0.06
Rot. Bonds5

About (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one

(E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one (PubChem CID 135176837) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one
PubChem CID135176837
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one
SMILESCC(=O)/C=C/CN(C)CCO
InChIInChI=1S/C8H15NO2/c1-8(11)4-3-5-9(2)6-7-10/h3-4,10H,5-7H2,1-2H3/b4-3+
InChIKeyATNWKBCXEBZSER-ONEGZZNKSA-N
XLogP0.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one?
The IUPAC name of (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one (CID 135176837) is (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one?
The canonical SMILES for (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one is CC(=O)/C=C/CN(C)CCO.
What is the InChIKey of (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one?
The InChIKey is ATNWKBCXEBZSER-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15NO2/c1-8(11)4-3-5-9(2)6-7-10/h3-4,10H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one?
(E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one has a molecular weight of 157.21 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-hydroxyethyl(methyl)amino]pent-3-en-2-one is sourced from PubChem (CID 135176837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).