1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate

C5H8O4 — CID 155666215

IUPAC1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate
SMILES[2H]OC(=O)C([2H])([2H])C(=O)OCC
InChIInChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/i3D2/hD
InChIKeyHGINADPHJQTSKN-DZCFLQKHSA-N
MW135.13 g/mol
LogP0.02
Rot. Bonds3

About 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate

1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate (PubChem CID 155666215) has the molecular formula C5H8O4 and a molecular weight of 135.13 g/mol. Its IUPAC name is 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate.

Molecular Properties

Compound Name1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate
PubChem CID155666215
Molecular FormulaC5H8O4
Molecular Weight135.13 g/mol
Exact Mass135.06
IUPAC Name1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate
SMILES[2H]OC(=O)C([2H])([2H])C(=O)OCC
InChIInChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/i3D2/hD
InChIKeyHGINADPHJQTSKN-DZCFLQKHSA-N
XLogP0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl propanoate;methane
CID 161360642
diethyl propanedioate;titanium
CID 174779178
alumane;ethyl propanoate
CID 174257559
ethyl 2-aminoacetate
CID 45039361
diethyl propanedioate;ethane
CID 123991095
ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate
CID 25241073
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
ethyl 2-aminoacetate;zirconium
CID 174594488
ethyl 2-chloroacetate
CID 7751
ethyl butanoate
CID 7762

Frequently Asked Questions

What is the IUPAC name of 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate?
The IUPAC name of 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate (CID 155666215) is 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate.
What is the SMILES notation for 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate?
The canonical SMILES for 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate is [2H]OC(=O)C([2H])([2H])C(=O)OCC.
What is the InChIKey of 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate?
The InChIKey is HGINADPHJQTSKN-DZCFLQKHSA-N. The full InChI is InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/i3D2/hD.
What are the key properties of 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate?
1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate has a molecular weight of 135.13 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate is sourced from PubChem (CID 155666215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).