4-(dimethylamino)-3-ethoxybut-3-en-2-one

C8H15NO2 — CID 87758701

IUPAC4-(dimethylamino)-3-ethoxybut-3-en-2-one
SMILESCCOC(=CN(C)C)C(C)=O
InChIInChI=1S/C8H15NO2/c1-5-11-8(7(2)10)6-9(3)4/h6H,5H2,1-4H3
InChIKeyJFRAEJTVLFLRTJ-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.01
Rot. Bonds4

About 4-(dimethylamino)-3-ethoxybut-3-en-2-one

4-(dimethylamino)-3-ethoxybut-3-en-2-one (PubChem CID 87758701) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-(dimethylamino)-3-ethoxybut-3-en-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-3-ethoxybut-3-en-2-one
PubChem CID87758701
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-(dimethylamino)-3-ethoxybut-3-en-2-one
SMILESCCOC(=CN(C)C)C(C)=O
InChIInChI=1S/C8H15NO2/c1-5-11-8(7(2)10)6-9(3)4/h6H,5H2,1-4H3
InChIKeyJFRAEJTVLFLRTJ-UHFFFAOYSA-N
XLogP1.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-ethoxybut-3-en-2-one?
The IUPAC name of 4-(dimethylamino)-3-ethoxybut-3-en-2-one (CID 87758701) is 4-(dimethylamino)-3-ethoxybut-3-en-2-one.
What is the SMILES notation for 4-(dimethylamino)-3-ethoxybut-3-en-2-one?
The canonical SMILES for 4-(dimethylamino)-3-ethoxybut-3-en-2-one is CCOC(=CN(C)C)C(C)=O.
What is the InChIKey of 4-(dimethylamino)-3-ethoxybut-3-en-2-one?
The InChIKey is JFRAEJTVLFLRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5-11-8(7(2)10)6-9(3)4/h6H,5H2,1-4H3.
What are the key properties of 4-(dimethylamino)-3-ethoxybut-3-en-2-one?
4-(dimethylamino)-3-ethoxybut-3-en-2-one has a molecular weight of 157.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-ethoxybut-3-en-2-one is sourced from PubChem (CID 87758701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).