4-(diethylamino)-3-oxobutanal

C8H15NO2 — CID 45088531

IUPAC4-(diethylamino)-3-oxobutanal
SMILESCCN(CC)CC(=O)CC=O
InChIInChI=1S/C8H15NO2/c1-3-9(4-2)7-8(11)5-6-10/h6H,3-5,7H2,1-2H3
InChIKeySDMUSUVERCDBEQ-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.49
Rot. Bonds6

About 4-(diethylamino)-3-oxobutanal

4-(diethylamino)-3-oxobutanal (PubChem CID 45088531) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-(diethylamino)-3-oxobutanal.

Molecular Properties

Compound Name4-(diethylamino)-3-oxobutanal
PubChem CID45088531
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-(diethylamino)-3-oxobutanal
SMILESCCN(CC)CC(=O)CC=O
InChIInChI=1S/C8H15NO2/c1-3-9(4-2)7-8(11)5-6-10/h6H,3-5,7H2,1-2H3
InChIKeySDMUSUVERCDBEQ-UHFFFAOYSA-N
XLogP0.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-3-oxobutanal?
The IUPAC name of 4-(diethylamino)-3-oxobutanal (CID 45088531) is 4-(diethylamino)-3-oxobutanal.
What is the SMILES notation for 4-(diethylamino)-3-oxobutanal?
The canonical SMILES for 4-(diethylamino)-3-oxobutanal is CCN(CC)CC(=O)CC=O.
What is the InChIKey of 4-(diethylamino)-3-oxobutanal?
The InChIKey is SDMUSUVERCDBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-9(4-2)7-8(11)5-6-10/h6H,3-5,7H2,1-2H3.
What are the key properties of 4-(diethylamino)-3-oxobutanal?
4-(diethylamino)-3-oxobutanal has a molecular weight of 157.21 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-3-oxobutanal is sourced from PubChem (CID 45088531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).