3,5-dihydroxy-3-methylhexan-2-one

C7H14O3 — CID 58586563

IUPAC3,5-dihydroxy-3-methylhexan-2-one
SMILESCC(=O)C(C)(O)CC(C)O
InChIInChI=1S/C7H14O3/c1-5(8)4-7(3,10)6(2)9/h5,8,10H,4H2,1-3H3
InChIKeyVFSGIYIFEFUCFT-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.10
Rot. Bonds3

About 3,5-dihydroxy-3-methylhexan-2-one

3,5-dihydroxy-3-methylhexan-2-one (PubChem CID 58586563) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3,5-dihydroxy-3-methylhexan-2-one.

Molecular Properties

Compound Name3,5-dihydroxy-3-methylhexan-2-one
PubChem CID58586563
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3,5-dihydroxy-3-methylhexan-2-one
SMILESCC(=O)C(C)(O)CC(C)O
InChIInChI=1S/C7H14O3/c1-5(8)4-7(3,10)6(2)9/h5,8,10H,4H2,1-3H3
InChIKeyVFSGIYIFEFUCFT-UHFFFAOYSA-N
XLogP0.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-3-methylhexan-2-one?
The IUPAC name of 3,5-dihydroxy-3-methylhexan-2-one (CID 58586563) is 3,5-dihydroxy-3-methylhexan-2-one.
What is the SMILES notation for 3,5-dihydroxy-3-methylhexan-2-one?
The canonical SMILES for 3,5-dihydroxy-3-methylhexan-2-one is CC(=O)C(C)(O)CC(C)O.
What is the InChIKey of 3,5-dihydroxy-3-methylhexan-2-one?
The InChIKey is VFSGIYIFEFUCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-5(8)4-7(3,10)6(2)9/h5,8,10H,4H2,1-3H3.
What are the key properties of 3,5-dihydroxy-3-methylhexan-2-one?
3,5-dihydroxy-3-methylhexan-2-one has a molecular weight of 146.19 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-3-methylhexan-2-one is sourced from PubChem (CID 58586563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).