2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde

C10H14O4 — CID 175067545

IUPAC2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde
SMILESC=CCCC1COC(C(=O)C=O)CO1
InChIInChI=1S/C10H14O4/c1-2-3-4-8-6-14-10(7-13-8)9(12)5-11/h2,5,8,10H,1,3-4,6-7H2
InChIKeyPURTUJIFOWQMJE-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.50
Rot. Bonds5

About 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde

2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde (PubChem CID 175067545) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde
PubChem CID175067545
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde
SMILESC=CCCC1COC(C(=O)C=O)CO1
InChIInChI=1S/C10H14O4/c1-2-3-4-8-6-14-10(7-13-8)9(12)5-11/h2,5,8,10H,1,3-4,6-7H2
InChIKeyPURTUJIFOWQMJE-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde (CID 175067545) is 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde is C=CCCC1COC(C(=O)C=O)CO1.
What is the InChIKey of 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde?
The InChIKey is PURTUJIFOWQMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-8-6-14-10(7-13-8)9(12)5-11/h2,5,8,10H,1,3-4,6-7H2.
What are the key properties of 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde?
2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde has a molecular weight of 198.22 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-but-3-enyl-1,4-dioxan-2-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 175067545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).