1,3,4,5-tetrahydroxy-4-methylpentan-2-one

C6H12O5 — CID 130036294

IUPAC1,3,4,5-tetrahydroxy-4-methylpentan-2-one
SMILESCC(O)(CO)C(O)C(=O)CO
InChIInChI=1S/C6H12O5/c1-6(11,3-8)5(10)4(9)2-7/h5,7-8,10-11H,2-3H2,1H3
InChIKeyHFVQLJMYXMMRQM-UHFFFAOYSA-N
MW164.16 g/mol
LogP-2.35
Rot. Bonds4

About 1,3,4,5-tetrahydroxy-4-methylpentan-2-one

1,3,4,5-tetrahydroxy-4-methylpentan-2-one (PubChem CID 130036294) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,3,4,5-tetrahydroxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1,3,4,5-tetrahydroxy-4-methylpentan-2-one
PubChem CID130036294
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name1,3,4,5-tetrahydroxy-4-methylpentan-2-one
SMILESCC(O)(CO)C(O)C(=O)CO
InChIInChI=1S/C6H12O5/c1-6(11,3-8)5(10)4(9)2-7/h5,7-8,10-11H,2-3H2,1H3
InChIKeyHFVQLJMYXMMRQM-UHFFFAOYSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one
CID 102589824
(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one
CID 102063639
(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one
CID 101111956
2,3,4-trihydroxy-3-methyl-N-tetradecylbutanamide
CID 19829240
(3R,5R)-6-amino-1,3,5-trihydroxy-5-methylhexane-2,4-dione
CID 73357394
[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid
CID 175270722
benzoic acid;2,3-dimethylbutane-1,2-diol
CID 69304808
(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol
CID 11007962
1,3,4-trihydroxy-3-methylbutan-2-one
CID 14120419
1,4-dihydroxy-3-methylpentan-2-one
CID 13081578
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
1,3,4-trihydroxyhexane-2,5-dione
CID 15506784

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydroxy-4-methylpentan-2-one?
The IUPAC name of 1,3,4,5-tetrahydroxy-4-methylpentan-2-one (CID 130036294) is 1,3,4,5-tetrahydroxy-4-methylpentan-2-one.
What is the SMILES notation for 1,3,4,5-tetrahydroxy-4-methylpentan-2-one?
The canonical SMILES for 1,3,4,5-tetrahydroxy-4-methylpentan-2-one is CC(O)(CO)C(O)C(=O)CO.
What is the InChIKey of 1,3,4,5-tetrahydroxy-4-methylpentan-2-one?
The InChIKey is HFVQLJMYXMMRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5/c1-6(11,3-8)5(10)4(9)2-7/h5,7-8,10-11H,2-3H2,1H3.
What are the key properties of 1,3,4,5-tetrahydroxy-4-methylpentan-2-one?
1,3,4,5-tetrahydroxy-4-methylpentan-2-one has a molecular weight of 164.16 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydroxy-4-methylpentan-2-one is sourced from PubChem (CID 130036294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).