4,4-dideuterio-3-hydroxy-2-oxohexanoic acid

C6H10O4 — CID 172710843

IUPAC4,4-dideuterio-3-hydroxy-2-oxohexanoic acid
SMILES[2H]C([2H])(CC)C(O)C(=O)C(=O)O
InChIInChI=1S/C6H10O4/c1-2-3-4(7)5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/i3D2
InChIKeyFFNGFKBTYNQOOP-SMZGMGDZSA-N
MW148.15 g/mol
LogP-0.20
Rot. Bonds4

About 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid

4,4-dideuterio-3-hydroxy-2-oxohexanoic acid (PubChem CID 172710843) has the molecular formula C6H10O4 and a molecular weight of 148.15 g/mol. Its IUPAC name is 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid.

Molecular Properties

Compound Name4,4-dideuterio-3-hydroxy-2-oxohexanoic acid
PubChem CID172710843
Molecular FormulaC6H10O4
Molecular Weight148.15 g/mol
Exact Mass148.07
IUPAC Name4,4-dideuterio-3-hydroxy-2-oxohexanoic acid
SMILES[2H]C([2H])(CC)C(O)C(=O)C(=O)O
InChIInChI=1S/C6H10O4/c1-2-3-4(7)5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/i3D2
InChIKeyFFNGFKBTYNQOOP-SMZGMGDZSA-N
XLogP-0.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.15
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-oxohexanoic acid
CID 15110558
3-hydroxy-4,4-dimethyl-2-oxoheptanoic acid
CID 91510716
3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate
CID 172875389
3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid
CID 46215393
bis(butane-1,1-diol);oxalic acid
CID 158734382
2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid
CID 159105780
2-deuteriopropanoic acid;yttrium
CID 59959349
3-chloro-2-oxopentanoic acid
CID 87224435
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
2-oxo-3-sulfanylpentanoic acid
CID 19937134
3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid
CID 87229171
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758

Frequently Asked Questions

What is the IUPAC name of 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid?
The IUPAC name of 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid (CID 172710843) is 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid.
What is the SMILES notation for 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid?
The canonical SMILES for 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid is [2H]C([2H])(CC)C(O)C(=O)C(=O)O.
What is the InChIKey of 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid?
The InChIKey is FFNGFKBTYNQOOP-SMZGMGDZSA-N. The full InChI is InChI=1S/C6H10O4/c1-2-3-4(7)5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/i3D2.
What are the key properties of 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid?
4,4-dideuterio-3-hydroxy-2-oxohexanoic acid has a molecular weight of 148.15 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dideuterio-3-hydroxy-2-oxohexanoic acid is sourced from PubChem (CID 172710843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).