1-(1,4-dioxan-2-yl)pent-4-en-1-one

C9H14O3 — CID 65350739

IUPAC1-(1,4-dioxan-2-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1COCCO1
InChIInChI=1S/C9H14O3/c1-2-3-4-8(10)9-7-11-5-6-12-9/h2,9H,1,3-7H2
InChIKeyXAHQDMOBQGFUIZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.94
Rot. Bonds4

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

1-(1,4-dioxan-2-yl)pent-4-en-1-one (PubChem CID 65350739) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)pent-4-en-1-one
PubChem CID65350739
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(1,4-dioxan-2-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1COCCO1
InChIInChI=1S/C9H14O3/c1-2-3-4-8(10)9-7-11-5-6-12-9/h2,9H,1,3-7H2
InChIKeyXAHQDMOBQGFUIZ-UHFFFAOYSA-N
XLogP0.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyloxy-hex-5-en-2-one
CID 19793912
2-(5-But-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde
CID 175067545
1-(1,4-Dioxan-2-yl)hex-5-en-1-one
CID 65350738
1-(1,4-Dioxan-2-yl)but-3-en-1-one
CID 65351165
1-(1,4-Dioxan-2-yl)oct-7-en-1-one
CID 107011118
1-(1,4-Dioxan-2-yl)-3-methylbut-3-en-1-one
CID 115277789

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)pent-4-en-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)pent-4-en-1-one (CID 65350739) is 1-(1,4-dioxan-2-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)pent-4-en-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)pent-4-en-1-one is C=CCCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)pent-4-en-1-one?
The InChIKey is XAHQDMOBQGFUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-4-8(10)9-7-11-5-6-12-9/h2,9H,1,3-7H2.
What are the key properties of 1-(1,4-dioxan-2-yl)pent-4-en-1-one?
1-(1,4-dioxan-2-yl)pent-4-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.94, 4 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)pent-4-en-1-one is sourced from PubChem (CID 65350739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).