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

C9H17NO2 — CID 123324116

IUPAC5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one
SMILESCOCCN(C)CC=CC(C)=O
InChIInChI=1S/C9H17NO2/c1-9(11)5-4-6-10(2)7-8-12-3/h4-5H,6-8H2,1-3H3
InChIKeyNFFJZFJDYOEHQT-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.71
Rot. Bonds6

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

5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one (PubChem CID 123324116) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one.

Molecular Properties

Compound Name5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one
PubChem CID123324116
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one
SMILESCOCCN(C)CC=CC(C)=O
InChIInChI=1S/C9H17NO2/c1-9(11)5-4-6-10(2)7-8-12-3/h4-5H,6-8H2,1-3H3
InChIKeyNFFJZFJDYOEHQT-UHFFFAOYSA-N
XLogP0.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
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 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one?
The IUPAC name of 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one (CID 123324116) is 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one.
What is the SMILES notation for 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one?
The canonical SMILES for 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one is COCCN(C)CC=CC(C)=O.
What is the InChIKey of 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one?
The InChIKey is NFFJZFJDYOEHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(11)5-4-6-10(2)7-8-12-3/h4-5H,6-8H2,1-3H3.
What are the key properties of 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one?
5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxyethyl(methyl)amino]pent-3-en-2-one is sourced from PubChem (CID 123324116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).