1,4-dioxane;oxalic acid

C6H10O6 — CID 160983598

IUPAC1,4-dioxane;oxalic acid
SMILESC1COCCO1.O=C(O)C(=O)O
InChIInChI=1S/C4H8O2.C2H2O4/c1-2-6-4-3-5-1;3-1(4)2(5)6/h1-4H2;(H,3,4)(H,5,6)
InChIKeySZVFDMKIVCUPBR-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.81
Rot. Bonds

About 1,4-dioxane;oxalic acid

1,4-dioxane;oxalic acid (PubChem CID 160983598) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is 1,4-dioxane;oxalic acid.

Molecular Properties

Compound Name1,4-dioxane;oxalic acid
PubChem CID160983598
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name1,4-dioxane;oxalic acid
SMILESC1COCCO1.O=C(O)C(=O)O
InChIInChI=1S/C4H8O2.C2H2O4/c1-2-6-4-3-5-1;3-1(4)2(5)6/h1-4H2;(H,3,4)(H,5,6)
InChIKeySZVFDMKIVCUPBR-UHFFFAOYSA-N
XLogP-0.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;oxalic acid?
The IUPAC name of 1,4-dioxane;oxalic acid (CID 160983598) is 1,4-dioxane;oxalic acid.
What is the SMILES notation for 1,4-dioxane;oxalic acid?
The canonical SMILES for 1,4-dioxane;oxalic acid is C1COCCO1.O=C(O)C(=O)O.
What is the InChIKey of 1,4-dioxane;oxalic acid?
The InChIKey is SZVFDMKIVCUPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C2H2O4/c1-2-6-4-3-5-1;3-1(4)2(5)6/h1-4H2;(H,3,4)(H,5,6).
What are the key properties of 1,4-dioxane;oxalic acid?
1,4-dioxane;oxalic acid has a molecular weight of 178.14 g/mol, XLogP of -0.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;oxalic acid is sourced from PubChem (CID 160983598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).