3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid

C8H14O7 — CID 88906798

IUPAC3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid
SMILESCC(O)(C(=O)C(=O)O)C(C)(O)C(O)CO
InChIInChI=1S/C8H14O7/c1-7(14,4(10)3-9)8(2,15)5(11)6(12)13/h4,9-10,14-15H,3H2,1-2H3,(H,12,13)
InChIKeyMYPJIKWOMOWWFD-UHFFFAOYSA-N
MW222.19 g/mol
LogP-2.50
Rot. Bonds5

About 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid

3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid (PubChem CID 88906798) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid
PubChem CID88906798
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid
SMILESCC(O)(C(=O)C(=O)O)C(C)(O)C(O)CO
InChIInChI=1S/C8H14O7/c1-7(14,4(10)3-9)8(2,15)5(11)6(12)13/h4,9-10,14-15H,3H2,1-2H3,(H,12,13)
InChIKeyMYPJIKWOMOWWFD-UHFFFAOYSA-N
XLogP-2.50
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid?
The IUPAC name of 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid (CID 88906798) is 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid?
The canonical SMILES for 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid is CC(O)(C(=O)C(=O)O)C(C)(O)C(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid?
The InChIKey is MYPJIKWOMOWWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7/c1-7(14,4(10)3-9)8(2,15)5(11)6(12)13/h4,9-10,14-15H,3H2,1-2H3,(H,12,13).
What are the key properties of 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid?
3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid has a molecular weight of 222.19 g/mol, XLogP of -2.50, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid is sourced from PubChem (CID 88906798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).