bis(trideuteriomethyl) propanedioate

C5H8O4 — CID 15554778

IUPACbis(trideuteriomethyl) propanedioate
SMILES[2H]C([2H])([2H])OC(=O)CC(=O)OC([2H])([2H])[2H]
InChIInChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3/i1D3,2D3
InChIKeyBEPAFCGSDWSTEL-WFGJKAKNSA-N
MW138.15 g/mol
LogP-0.28
Rot. Bonds4

About bis(trideuteriomethyl) propanedioate

bis(trideuteriomethyl) propanedioate (PubChem CID 15554778) has the molecular formula C5H8O4 and a molecular weight of 138.15 g/mol. Its IUPAC name is bis(trideuteriomethyl) propanedioate.

Molecular Properties

Compound Namebis(trideuteriomethyl) propanedioate
PubChem CID15554778
Molecular FormulaC5H8O4
Molecular Weight138.15 g/mol
Exact Mass138.08
IUPAC Namebis(trideuteriomethyl) propanedioate
SMILES[2H]C([2H])([2H])OC(=O)CC(=O)OC([2H])([2H])[2H]
InChIInChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3/i1D3,2D3
InChIKeyBEPAFCGSDWSTEL-WFGJKAKNSA-N
XLogP-0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trideuteriomethyl) propanedioate?
The IUPAC name of bis(trideuteriomethyl) propanedioate (CID 15554778) is bis(trideuteriomethyl) propanedioate.
What is the SMILES notation for bis(trideuteriomethyl) propanedioate?
The canonical SMILES for bis(trideuteriomethyl) propanedioate is [2H]C([2H])([2H])OC(=O)CC(=O)OC([2H])([2H])[2H].
What is the InChIKey of bis(trideuteriomethyl) propanedioate?
The InChIKey is BEPAFCGSDWSTEL-WFGJKAKNSA-N. The full InChI is InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3/i1D3,2D3.
What are the key properties of bis(trideuteriomethyl) propanedioate?
bis(trideuteriomethyl) propanedioate has a molecular weight of 138.15 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trideuteriomethyl) propanedioate is sourced from PubChem (CID 15554778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).