4,5-bis(diethylamino)pent-3-en-2-one

C13H26N2O — CID 4570184

IUPAC4,5-bis(diethylamino)pent-3-en-2-one
SMILESCCN(CC)CC(=CC(C)=O)N(CC)CC
InChIInChI=1S/C13H26N2O/c1-6-14(7-2)11-13(10-12(5)16)15(8-3)9-4/h10H,6-9,11H2,1-5H3
InChIKeyBBWLRBNMMBHIEQ-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.14
Rot. Bonds8

About 4,5-bis(diethylamino)pent-3-en-2-one

4,5-bis(diethylamino)pent-3-en-2-one (PubChem CID 4570184) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4,5-bis(diethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name4,5-bis(diethylamino)pent-3-en-2-one
PubChem CID4570184
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4,5-bis(diethylamino)pent-3-en-2-one
SMILESCCN(CC)CC(=CC(C)=O)N(CC)CC
InChIInChI=1S/C13H26N2O/c1-6-14(7-2)11-13(10-12(5)16)15(8-3)9-4/h10H,6-9,11H2,1-5H3
InChIKeyBBWLRBNMMBHIEQ-UHFFFAOYSA-N
XLogP2.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.14
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 4,5-bis(diethylamino)pent-3-en-2-one?
The IUPAC name of 4,5-bis(diethylamino)pent-3-en-2-one (CID 4570184) is 4,5-bis(diethylamino)pent-3-en-2-one.
What is the SMILES notation for 4,5-bis(diethylamino)pent-3-en-2-one?
The canonical SMILES for 4,5-bis(diethylamino)pent-3-en-2-one is CCN(CC)CC(=CC(C)=O)N(CC)CC.
What is the InChIKey of 4,5-bis(diethylamino)pent-3-en-2-one?
The InChIKey is BBWLRBNMMBHIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-6-14(7-2)11-13(10-12(5)16)15(8-3)9-4/h10H,6-9,11H2,1-5H3.
What are the key properties of 4,5-bis(diethylamino)pent-3-en-2-one?
4,5-bis(diethylamino)pent-3-en-2-one has a molecular weight of 226.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(diethylamino)pent-3-en-2-one is sourced from PubChem (CID 4570184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).