1-[2-(dimethylamino)ethoxy]but-3-en-2-one

C8H15NO2 — CID 167311019

IUPAC1-[2-(dimethylamino)ethoxy]but-3-en-2-one
SMILESC=CC(=O)COCCN(C)C
InChIInChI=1S/C8H15NO2/c1-4-8(10)7-11-6-5-9(2)3/h4H,1,5-7H2,2-3H3
InChIKeyCPSWSQVXGTZGCS-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.32
Rot. Bonds6

About 1-[2-(dimethylamino)ethoxy]but-3-en-2-one

1-[2-(dimethylamino)ethoxy]but-3-en-2-one (PubChem CID 167311019) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethoxy]but-3-en-2-one
PubChem CID167311019
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-[2-(dimethylamino)ethoxy]but-3-en-2-one
SMILESC=CC(=O)COCCN(C)C
InChIInChI=1S/C8H15NO2/c1-4-8(10)7-11-6-5-9(2)3/h4H,1,5-7H2,2-3H3
InChIKeyCPSWSQVXGTZGCS-UHFFFAOYSA-N
XLogP0.32
TPSA29.54 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 ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethoxy]but-3-en-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethoxy]but-3-en-2-one (CID 167311019) is 1-[2-(dimethylamino)ethoxy]but-3-en-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethoxy]but-3-en-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethoxy]but-3-en-2-one is C=CC(=O)COCCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethoxy]but-3-en-2-one?
The InChIKey is CPSWSQVXGTZGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-8(10)7-11-6-5-9(2)3/h4H,1,5-7H2,2-3H3.
What are the key properties of 1-[2-(dimethylamino)ethoxy]but-3-en-2-one?
1-[2-(dimethylamino)ethoxy]but-3-en-2-one has a molecular weight of 157.21 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethoxy]but-3-en-2-one is sourced from PubChem (CID 167311019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).