1,4-dihydroxy-3-methylpentan-2-one

C6H12O3 — CID 13081578

IUPAC1,4-dihydroxy-3-methylpentan-2-one
SMILESCC(O)C(C)C(=O)CO
InChIInChI=1S/C6H12O3/c1-4(5(2)8)6(9)3-7/h4-5,7-8H,3H2,1-2H3
InChIKeyUAFCVHAXODPLTF-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.44
Rot. Bonds3

About 1,4-dihydroxy-3-methylpentan-2-one

1,4-dihydroxy-3-methylpentan-2-one (PubChem CID 13081578) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1,4-dihydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1,4-dihydroxy-3-methylpentan-2-one
PubChem CID13081578
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1,4-dihydroxy-3-methylpentan-2-one
SMILESCC(O)C(C)C(=O)CO
InChIInChI=1S/C6H12O3/c1-4(5(2)8)6(9)3-7/h4-5,7-8H,3H2,1-2H3
InChIKeyUAFCVHAXODPLTF-UHFFFAOYSA-N
XLogP-0.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
[(2R,3R)-1,3-dihydroxybutan-2-yl] 2-hydroxyacetate
CID 89488956
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
3-hydroxy-N-[(3R,4R,5R)-1,4,5-trihydroxy-2-oxohexan-3-yl]butanamide
CID 54281179
1,3,4-trihydroxyhexane-2,5-dione
CID 15506784
(2S,3R)-3-hydroxy-2-methylbutanoate
CID 18654775
(3R)-3-hydroxy-2-methylbutanamide
CID 134245367
propane-1,2-diol
CID 23506506
(3R,4R)-1,3,4-trihydroxyhexan-2-one
CID 101111963
5,6-dihydroxyheptane-2,4-dione
CID 156702092
actinium;(3R,4R)-1,3,4-trihydroxyhexane-2,5-dione
CID 59039792
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-3-methylpentan-2-one?
The IUPAC name of 1,4-dihydroxy-3-methylpentan-2-one (CID 13081578) is 1,4-dihydroxy-3-methylpentan-2-one.
What is the SMILES notation for 1,4-dihydroxy-3-methylpentan-2-one?
The canonical SMILES for 1,4-dihydroxy-3-methylpentan-2-one is CC(O)C(C)C(=O)CO.
What is the InChIKey of 1,4-dihydroxy-3-methylpentan-2-one?
The InChIKey is UAFCVHAXODPLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-4(5(2)8)6(9)3-7/h4-5,7-8H,3H2,1-2H3.
What are the key properties of 1,4-dihydroxy-3-methylpentan-2-one?
1,4-dihydroxy-3-methylpentan-2-one has a molecular weight of 132.16 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-3-methylpentan-2-one is sourced from PubChem (CID 13081578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).