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

C9H17NO — CID 19599009

IUPAC1-(diethylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CN(CC)CC
InChIInChI=1S/C9H17NO/c1-5-10(6-2)7-9(11)8(3)4/h3,5-7H2,1-2,4H3
InChIKeyXAAHLPPRTKABFT-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.47
Rot. Bonds5

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

1-(diethylamino)-3-methylbut-3-en-2-one (PubChem CID 19599009) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-(diethylamino)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(diethylamino)-3-methylbut-3-en-2-one
PubChem CID19599009
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-(diethylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CN(CC)CC
InChIInChI=1S/C9H17NO/c1-5-10(6-2)7-9(11)8(3)4/h3,5-7H2,1-2,4H3
InChIKeyXAAHLPPRTKABFT-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(diethylamino)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(diethylamino)-3-methylbut-3-en-2-one (CID 19599009) is 1-(diethylamino)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(diethylamino)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(diethylamino)-3-methylbut-3-en-2-one is C=C(C)C(=O)CN(CC)CC.
What is the InChIKey of 1-(diethylamino)-3-methylbut-3-en-2-one?
The InChIKey is XAAHLPPRTKABFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-10(6-2)7-9(11)8(3)4/h3,5-7H2,1-2,4H3.
What are the key properties of 1-(diethylamino)-3-methylbut-3-en-2-one?
1-(diethylamino)-3-methylbut-3-en-2-one has a molecular weight of 155.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-methylbut-3-en-2-one is sourced from PubChem (CID 19599009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).