1-(2-methoxyethylamino)-3-methylbut-3-en-2-one

C8H15NO2 — CID 116591519

IUPAC1-(2-methoxyethylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNCCOC
InChIInChI=1S/C8H15NO2/c1-7(2)8(10)6-9-4-5-11-3/h9H,1,4-6H2,2-3H3
InChIKeyGUTDMNLUXKDTGK-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.37
Rot. Bonds6

About 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one

1-(2-methoxyethylamino)-3-methylbut-3-en-2-one (PubChem CID 116591519) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(2-methoxyethylamino)-3-methylbut-3-en-2-one
PubChem CID116591519
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-(2-methoxyethylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNCCOC
InChIInChI=1S/C8H15NO2/c1-7(2)8(10)6-9-4-5-11-3/h9H,1,4-6H2,2-3H3
InChIKeyGUTDMNLUXKDTGK-UHFFFAOYSA-N
XLogP0.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one (CID 116591519) is 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one is C=C(C)C(=O)CNCCOC.
What is the InChIKey of 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one?
The InChIKey is GUTDMNLUXKDTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)8(10)6-9-4-5-11-3/h9H,1,4-6H2,2-3H3.
What are the key properties of 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one?
1-(2-methoxyethylamino)-3-methylbut-3-en-2-one has a molecular weight of 157.21 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylamino)-3-methylbut-3-en-2-one is sourced from PubChem (CID 116591519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).