bis(3H-dioxol-4-yl)methanone

C7H6O5 — CID 174467306

IUPACbis(3H-dioxol-4-yl)methanone
SMILESO=C(C1=COOC1)C1=COOC1
InChIInChI=1S/C7H6O5/c8-7(5-1-9-10-2-5)6-3-11-12-4-6/h1,3H,2,4H2
InChIKeyJJTXGLNZKZVZHG-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.25
Rot. Bonds2

About bis(3H-dioxol-4-yl)methanone

bis(3H-dioxol-4-yl)methanone (PubChem CID 174467306) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is bis(3H-dioxol-4-yl)methanone.

Molecular Properties

Compound Namebis(3H-dioxol-4-yl)methanone
PubChem CID174467306
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Namebis(3H-dioxol-4-yl)methanone
SMILESO=C(C1=COOC1)C1=COOC1
InChIInChI=1S/C7H6O5/c8-7(5-1-9-10-2-5)6-3-11-12-4-6/h1,3H,2,4H2
InChIKeyJJTXGLNZKZVZHG-UHFFFAOYSA-N
XLogP0.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3H-dioxol-4-yl)methanone?
The IUPAC name of bis(3H-dioxol-4-yl)methanone (CID 174467306) is bis(3H-dioxol-4-yl)methanone.
What is the SMILES notation for bis(3H-dioxol-4-yl)methanone?
The canonical SMILES for bis(3H-dioxol-4-yl)methanone is O=C(C1=COOC1)C1=COOC1.
What is the InChIKey of bis(3H-dioxol-4-yl)methanone?
The InChIKey is JJTXGLNZKZVZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-7(5-1-9-10-2-5)6-3-11-12-4-6/h1,3H,2,4H2.
What are the key properties of bis(3H-dioxol-4-yl)methanone?
bis(3H-dioxol-4-yl)methanone has a molecular weight of 170.12 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3H-dioxol-4-yl)methanone is sourced from PubChem (CID 174467306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).