4,4,5,5-tetradeuterio-1,3-dioxolan-2-one

C3H4O3 — CID 45039094

IUPAC4,4,5,5-tetradeuterio-1,3-dioxolan-2-one
SMILES[2H]C1([2H])OC(=O)OC1([2H])[2H]
InChIInChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2/i1D2,2D2
InChIKeyKMTRUDSVKNLOMY-LNLMKGTHSA-N
MW92.09 g/mol
LogP0.15
Rot. Bonds

About 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one

4,4,5,5-tetradeuterio-1,3-dioxolan-2-one (PubChem CID 45039094) has the molecular formula C3H4O3 and a molecular weight of 92.09 g/mol. Its IUPAC name is 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,4,5,5-tetradeuterio-1,3-dioxolan-2-one
PubChem CID45039094
Molecular FormulaC3H4O3
Molecular Weight92.09 g/mol
Exact Mass92.04
IUPAC Name4,4,5,5-tetradeuterio-1,3-dioxolan-2-one
SMILES[2H]C1([2H])OC(=O)OC1([2H])[2H]
InChIInChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2/i1D2,2D2
InChIKeyKMTRUDSVKNLOMY-LNLMKGTHSA-N
XLogP0.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.09
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one?
The IUPAC name of 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one (CID 45039094) is 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one.
What is the SMILES notation for 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one?
The canonical SMILES for 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one is [2H]C1([2H])OC(=O)OC1([2H])[2H].
What is the InChIKey of 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one?
The InChIKey is KMTRUDSVKNLOMY-LNLMKGTHSA-N. The full InChI is InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2/i1D2,2D2.
What are the key properties of 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one?
4,4,5,5-tetradeuterio-1,3-dioxolan-2-one has a molecular weight of 92.09 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetradeuterio-1,3-dioxolan-2-one is sourced from PubChem (CID 45039094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).