4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one

C4H6O3 — CID 45040293

IUPAC4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one
SMILES[2H]C([2H])([2H])C1([2H])OC(=O)OC1([2H])[2H]
InChIInChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3/i1D3,2D2,3D
InChIKeyRUOJZAUFBMNUDX-LIDOUZCJSA-N
MW108.13 g/mol
LogP0.54
Rot. Bonds1

About 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one

4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one (PubChem CID 45040293) has the molecular formula C4H6O3 and a molecular weight of 108.13 g/mol. Its IUPAC name is 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one
PubChem CID45040293
Molecular FormulaC4H6O3
Molecular Weight108.13 g/mol
Exact Mass108.07
IUPAC Name4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one
SMILES[2H]C([2H])([2H])C1([2H])OC(=O)OC1([2H])[2H]
InChIInChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3/i1D3,2D2,3D
InChIKeyRUOJZAUFBMNUDX-LIDOUZCJSA-N
XLogP0.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.13
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one (CID 45040293) is 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one is [2H]C([2H])([2H])C1([2H])OC(=O)OC1([2H])[2H].
What is the InChIKey of 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one?
The InChIKey is RUOJZAUFBMNUDX-LIDOUZCJSA-N. The full InChI is InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3/i1D3,2D2,3D.
What are the key properties of 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one?
4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one has a molecular weight of 108.13 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 45040293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).