2,5,6-trihydroxy-4-methylhexan-3-one

C7H14O4 — CID 20681025

IUPAC2,5,6-trihydroxy-4-methylhexan-3-one
SMILESCC(O)C(=O)C(C)C(O)CO
InChIInChI=1S/C7H14O4/c1-4(6(10)3-8)7(11)5(2)9/h4-6,8-10H,3H2,1-2H3
InChIKeyYIOPUVYIIKXUSJ-UHFFFAOYSA-N
MW162.18 g/mol
LogP-1.07
Rot. Bonds4

About 2,5,6-trihydroxy-4-methylhexan-3-one

2,5,6-trihydroxy-4-methylhexan-3-one (PubChem CID 20681025) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 2,5,6-trihydroxy-4-methylhexan-3-one.

Molecular Properties

Compound Name2,5,6-trihydroxy-4-methylhexan-3-one
PubChem CID20681025
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2,5,6-trihydroxy-4-methylhexan-3-one
SMILESCC(O)C(=O)C(C)C(O)CO
InChIInChI=1S/C7H14O4/c1-4(6(10)3-8)7(11)5(2)9/h4-6,8-10H,3H2,1-2H3
InChIKeyYIOPUVYIIKXUSJ-UHFFFAOYSA-N
XLogP-1.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trihydroxy-4-methylhexan-3-one?
The IUPAC name of 2,5,6-trihydroxy-4-methylhexan-3-one (CID 20681025) is 2,5,6-trihydroxy-4-methylhexan-3-one.
What is the SMILES notation for 2,5,6-trihydroxy-4-methylhexan-3-one?
The canonical SMILES for 2,5,6-trihydroxy-4-methylhexan-3-one is CC(O)C(=O)C(C)C(O)CO.
What is the InChIKey of 2,5,6-trihydroxy-4-methylhexan-3-one?
The InChIKey is YIOPUVYIIKXUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-4(6(10)3-8)7(11)5(2)9/h4-6,8-10H,3H2,1-2H3.
What are the key properties of 2,5,6-trihydroxy-4-methylhexan-3-one?
2,5,6-trihydroxy-4-methylhexan-3-one has a molecular weight of 162.18 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trihydroxy-4-methylhexan-3-one is sourced from PubChem (CID 20681025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).