4-(diethylamino)but-3-en-2-one

C8H15NO — CID 54432553

IUPAC4-(diethylamino)but-3-en-2-one
SMILESCCN(C=CC(C)=O)CC
InChIInChI=1S/C8H15NO/c1-4-9(5-2)7-6-8(3)10/h6-7H,4-5H2,1-3H3
InChIKeyWIMRHTBSYMSAKI-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.43
Rot. Bonds4

About 4-(diethylamino)but-3-en-2-one

4-(diethylamino)but-3-en-2-one (PubChem CID 54432553) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 4-(diethylamino)but-3-en-2-one.

Molecular Properties

Compound Name4-(diethylamino)but-3-en-2-one
PubChem CID54432553
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name4-(diethylamino)but-3-en-2-one
SMILESCCN(C=CC(C)=O)CC
InChIInChI=1S/C8H15NO/c1-4-9(5-2)7-6-8(3)10/h6-7H,4-5H2,1-3H3
InChIKeyWIMRHTBSYMSAKI-UHFFFAOYSA-N
XLogP1.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.43
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 4-(diethylamino)but-3-en-2-one?
The IUPAC name of 4-(diethylamino)but-3-en-2-one (CID 54432553) is 4-(diethylamino)but-3-en-2-one.
What is the SMILES notation for 4-(diethylamino)but-3-en-2-one?
The canonical SMILES for 4-(diethylamino)but-3-en-2-one is CCN(C=CC(C)=O)CC.
What is the InChIKey of 4-(diethylamino)but-3-en-2-one?
The InChIKey is WIMRHTBSYMSAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-9(5-2)7-6-8(3)10/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-(diethylamino)but-3-en-2-one?
4-(diethylamino)but-3-en-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)but-3-en-2-one is sourced from PubChem (CID 54432553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).