1,4-dioxane-2,3-dicarbaldehyde

C6H8O4 — CID 150021643

IUPAC1,4-dioxane-2,3-dicarbaldehyde
SMILESO=CC1OCCOC1C=O
InChIInChI=1S/C6H8O4/c7-3-5-6(4-8)10-2-1-9-5/h3-6H,1-2H2
InChIKeyDFJKZJNOFVAONZ-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.83
Rot. Bonds2

About 1,4-dioxane-2,3-dicarbaldehyde

1,4-dioxane-2,3-dicarbaldehyde (PubChem CID 150021643) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 1,4-dioxane-2,3-dicarbaldehyde.

Molecular Properties

Compound Name1,4-dioxane-2,3-dicarbaldehyde
PubChem CID150021643
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name1,4-dioxane-2,3-dicarbaldehyde
SMILESO=CC1OCCOC1C=O
InChIInChI=1S/C6H8O4/c7-3-5-6(4-8)10-2-1-9-5/h3-6H,1-2H2
InChIKeyDFJKZJNOFVAONZ-UHFFFAOYSA-N
XLogP-0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane-2,3-dicarbaldehyde?
The IUPAC name of 1,4-dioxane-2,3-dicarbaldehyde (CID 150021643) is 1,4-dioxane-2,3-dicarbaldehyde.
What is the SMILES notation for 1,4-dioxane-2,3-dicarbaldehyde?
The canonical SMILES for 1,4-dioxane-2,3-dicarbaldehyde is O=CC1OCCOC1C=O.
What is the InChIKey of 1,4-dioxane-2,3-dicarbaldehyde?
The InChIKey is DFJKZJNOFVAONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c7-3-5-6(4-8)10-2-1-9-5/h3-6H,1-2H2.
What are the key properties of 1,4-dioxane-2,3-dicarbaldehyde?
1,4-dioxane-2,3-dicarbaldehyde has a molecular weight of 144.13 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane-2,3-dicarbaldehyde is sourced from PubChem (CID 150021643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).