1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one

C9H17NO3 — CID 168904035

IUPAC1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COCCOCCN
InChIInChI=1S/C9H17NO3/c1-8(2)9(11)7-13-6-5-12-4-3-10/h1,3-7,10H2,2H3
InChIKeyJZVMJNLOKXCMHZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.12
Rot. Bonds8

About 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one

1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one (PubChem CID 168904035) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one
PubChem CID168904035
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COCCOCCN
InChIInChI=1S/C9H17NO3/c1-8(2)9(11)7-13-6-5-12-4-3-10/h1,3-7,10H2,2H3
InChIKeyJZVMJNLOKXCMHZ-UHFFFAOYSA-N
XLogP0.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-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 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one (CID 168904035) is 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one is C=C(C)C(=O)COCCOCCN.
What is the InChIKey of 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one?
The InChIKey is JZVMJNLOKXCMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(2)9(11)7-13-6-5-12-4-3-10/h1,3-7,10H2,2H3.
What are the key properties of 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one?
1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one has a molecular weight of 187.24 g/mol, XLogP of 0.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)ethoxy]-3-methylbut-3-en-2-one is sourced from PubChem (CID 168904035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).