2,3-dideuterio-4-oxohexanoic acid

C6H10O3 — CID 58340754

IUPAC2,3-dideuterio-4-oxohexanoic acid
SMILES[2H]C(C(=O)O)C([2H])C(=O)CC
InChIInChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)/i3D,4D
InChIKeyCLJBDOUIEHLLEN-NMQOAUCRSA-N
MW132.16 g/mol
LogP0.83
Rot. Bonds4

About 2,3-dideuterio-4-oxohexanoic acid

2,3-dideuterio-4-oxohexanoic acid (PubChem CID 58340754) has the molecular formula C6H10O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2,3-dideuterio-4-oxohexanoic acid.

Molecular Properties

Compound Name2,3-dideuterio-4-oxohexanoic acid
PubChem CID58340754
Molecular FormulaC6H10O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2,3-dideuterio-4-oxohexanoic acid
SMILES[2H]C(C(=O)O)C([2H])C(=O)CC
InChIInChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)/i3D,4D
InChIKeyCLJBDOUIEHLLEN-NMQOAUCRSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dideuterio-4-oxohexanoic acid?
The IUPAC name of 2,3-dideuterio-4-oxohexanoic acid (CID 58340754) is 2,3-dideuterio-4-oxohexanoic acid.
What is the SMILES notation for 2,3-dideuterio-4-oxohexanoic acid?
The canonical SMILES for 2,3-dideuterio-4-oxohexanoic acid is [2H]C(C(=O)O)C([2H])C(=O)CC.
What is the InChIKey of 2,3-dideuterio-4-oxohexanoic acid?
The InChIKey is CLJBDOUIEHLLEN-NMQOAUCRSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)/i3D,4D.
What are the key properties of 2,3-dideuterio-4-oxohexanoic acid?
2,3-dideuterio-4-oxohexanoic acid has a molecular weight of 132.16 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dideuterio-4-oxohexanoic acid is sourced from PubChem (CID 58340754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).