1-(1,4-dioxan-2-yl)but-3-en-1-one

C8H12O3 — CID 65351165

IUPAC1-(1,4-dioxan-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1COCCO1
InChIInChI=1S/C8H12O3/c1-2-3-7(9)8-6-10-4-5-11-8/h2,8H,1,3-6H2
InChIKeyREPLAQUQNCSWSC-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.55
Rot. Bonds3

About 1-(1,4-dioxan-2-yl)but-3-en-1-one

1-(1,4-dioxan-2-yl)but-3-en-1-one (PubChem CID 65351165) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)but-3-en-1-one
PubChem CID65351165
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1-(1,4-dioxan-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1COCCO1
InChIInChI=1S/C8H12O3/c1-2-3-7(9)8-6-10-4-5-11-8/h2,8H,1,3-6H2
InChIKeyREPLAQUQNCSWSC-UHFFFAOYSA-N
XLogP0.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)but-3-en-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)but-3-en-1-one (CID 65351165) is 1-(1,4-dioxan-2-yl)but-3-en-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)but-3-en-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)but-3-en-1-one is C=CCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)but-3-en-1-one?
The InChIKey is REPLAQUQNCSWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-7(9)8-6-10-4-5-11-8/h2,8H,1,3-6H2.
What are the key properties of 1-(1,4-dioxan-2-yl)but-3-en-1-one?
1-(1,4-dioxan-2-yl)but-3-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)but-3-en-1-one is sourced from PubChem (CID 65351165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).