bis(1,1,2,2,2-pentadeuterioethyl) carbonate

C5H10O3 — CID 117064671

IUPACbis(1,1,2,2,2-pentadeuterioethyl) carbonate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2
InChIKeyOIFBSDVPJOWBCH-MWUKXHIBSA-N
MW128.19 g/mol
LogP1.18
Rot. Bonds4

About bis(1,1,2,2,2-pentadeuterioethyl) carbonate

bis(1,1,2,2,2-pentadeuterioethyl) carbonate (PubChem CID 117064671) has the molecular formula C5H10O3 and a molecular weight of 128.19 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentadeuterioethyl) carbonate.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentadeuterioethyl) carbonate
PubChem CID117064671
Molecular FormulaC5H10O3
Molecular Weight128.19 g/mol
Exact Mass128.13
IUPAC Namebis(1,1,2,2,2-pentadeuterioethyl) carbonate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2
InChIKeyOIFBSDVPJOWBCH-MWUKXHIBSA-N
XLogP1.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl Carbonate
CID 7766
Diethyl Pyrocarbonate
CID 3051
Diethoxymethane
CID 10024
Dipropyl Carbonate
CID 69344
Ethyl methyl carbonate
CID 522046
Bis(2-methoxyethyl) carbonate
CID 94900
Methyl Propyl carbonate
CID 10129937
Diisopropyl carbonate
CID 536818
Carbonic acid, monoethyl ester, magnesium salt (2:1)
CID 167585
Diethyl peroxydicarbonate
CID 61756
Methyl isopropyl carbonate
CID 7021530
Carbonic acid, butyl ethyl ester
CID 61880

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentadeuterioethyl) carbonate?
The IUPAC name of bis(1,1,2,2,2-pentadeuterioethyl) carbonate (CID 117064671) is bis(1,1,2,2,2-pentadeuterioethyl) carbonate.
What is the SMILES notation for bis(1,1,2,2,2-pentadeuterioethyl) carbonate?
The canonical SMILES for bis(1,1,2,2,2-pentadeuterioethyl) carbonate is [2H]C([2H])([2H])C([2H])([2H])OC(=O)OC([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of bis(1,1,2,2,2-pentadeuterioethyl) carbonate?
The InChIKey is OIFBSDVPJOWBCH-MWUKXHIBSA-N. The full InChI is InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2.
What are the key properties of bis(1,1,2,2,2-pentadeuterioethyl) carbonate?
bis(1,1,2,2,2-pentadeuterioethyl) carbonate has a molecular weight of 128.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentadeuterioethyl) carbonate is sourced from PubChem (CID 117064671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).