deuterio 2,2,2-trideuterioacetate;hydrate

C2H6O3 — CID 139936967

IUPACdeuterio 2,2,2-trideuterioacetate;hydrate
SMILESO.[2H]OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C2H4O2.H2O/c1-2(3)4;/h1H3,(H,3,4);1H2/i1D3;/hD
InChIKeyPQLVXDKIJBQVDF-VYZZPFMESA-N
MW82.09 g/mol
LogP-0.73
Rot. Bonds1

About deuterio 2,2,2-trideuterioacetate;hydrate

deuterio 2,2,2-trideuterioacetate;hydrate (PubChem CID 139936967) has the molecular formula C2H6O3 and a molecular weight of 82.09 g/mol. Its IUPAC name is deuterio 2,2,2-trideuterioacetate;hydrate.

Molecular Properties

Compound Namedeuterio 2,2,2-trideuterioacetate;hydrate
PubChem CID139936967
Molecular FormulaC2H6O3
Molecular Weight82.09 g/mol
Exact Mass82.06
IUPAC Namedeuterio 2,2,2-trideuterioacetate;hydrate
SMILESO.[2H]OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C2H4O2.H2O/c1-2(3)4;/h1H3,(H,3,4);1H2/i1D3;/hD
InChIKeyPQLVXDKIJBQVDF-VYZZPFMESA-N
XLogP-0.73
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.09
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of deuterio 2,2,2-trideuterioacetate;hydrate?
The IUPAC name of deuterio 2,2,2-trideuterioacetate;hydrate (CID 139936967) is deuterio 2,2,2-trideuterioacetate;hydrate.
What is the SMILES notation for deuterio 2,2,2-trideuterioacetate;hydrate?
The canonical SMILES for deuterio 2,2,2-trideuterioacetate;hydrate is O.[2H]OC(=O)C([2H])([2H])[2H].
What is the InChIKey of deuterio 2,2,2-trideuterioacetate;hydrate?
The InChIKey is PQLVXDKIJBQVDF-VYZZPFMESA-N. The full InChI is InChI=1S/C2H4O2.H2O/c1-2(3)4;/h1H3,(H,3,4);1H2/i1D3;/hD.
What are the key properties of deuterio 2,2,2-trideuterioacetate;hydrate?
deuterio 2,2,2-trideuterioacetate;hydrate has a molecular weight of 82.09 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 2,2,2-trideuterioacetate;hydrate is sourced from PubChem (CID 139936967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).