(E)-2-(diethylamino)but-2-enal

C8H15NO — CID 12773254

IUPAC(E)-2-(diethylamino)but-2-enal
SMILESC/C=C(\C=O)N(CC)CC
InChIInChI=1S/C8H15NO/c1-4-8(7-10)9(5-2)6-3/h4,7H,5-6H2,1-3H3/b8-4+
InChIKeyIEKWQAROFOREPL-XBXARRHUSA-N
MW141.21 g/mol
LogP1.43
Rot. Bonds4

About (E)-2-(diethylamino)but-2-enal

(E)-2-(diethylamino)but-2-enal (PubChem CID 12773254) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (E)-2-(diethylamino)but-2-enal.

Molecular Properties

Compound Name(E)-2-(diethylamino)but-2-enal
PubChem CID12773254
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(E)-2-(diethylamino)but-2-enal
SMILESC/C=C(\C=O)N(CC)CC
InChIInChI=1S/C8H15NO/c1-4-8(7-10)9(5-2)6-3/h4,7H,5-6H2,1-3H3/b8-4+
InChIKeyIEKWQAROFOREPL-XBXARRHUSA-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(diethylamino)but-2-enal?
The IUPAC name of (E)-2-(diethylamino)but-2-enal (CID 12773254) is (E)-2-(diethylamino)but-2-enal.
What is the SMILES notation for (E)-2-(diethylamino)but-2-enal?
The canonical SMILES for (E)-2-(diethylamino)but-2-enal is C/C=C(\C=O)N(CC)CC.
What is the InChIKey of (E)-2-(diethylamino)but-2-enal?
The InChIKey is IEKWQAROFOREPL-XBXARRHUSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-8(7-10)9(5-2)6-3/h4,7H,5-6H2,1-3H3/b8-4+.
What are the key properties of (E)-2-(diethylamino)but-2-enal?
(E)-2-(diethylamino)but-2-enal 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 (E)-2-(diethylamino)but-2-enal is sourced from PubChem (CID 12773254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).