1,3,4-trihydroxy-3-methylbutan-2-one

C5H10O4 — CID 14120419

IUPAC1,3,4-trihydroxy-3-methylbutan-2-one
SMILESCC(O)(CO)C(=O)CO
InChIInChI=1S/C5H10O4/c1-5(9,3-7)4(8)2-6/h6-7,9H,2-3H2,1H3
InChIKeyLCGBCDAYKOJPSO-UHFFFAOYSA-N
MW134.13 g/mol
LogP-1.71
Rot. Bonds3

About 1,3,4-trihydroxy-3-methylbutan-2-one

1,3,4-trihydroxy-3-methylbutan-2-one (PubChem CID 14120419) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is 1,3,4-trihydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1,3,4-trihydroxy-3-methylbutan-2-one
PubChem CID14120419
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Name1,3,4-trihydroxy-3-methylbutan-2-one
SMILESCC(O)(CO)C(=O)CO
InChIInChI=1S/C5H10O4/c1-5(9,3-7)4(8)2-6/h6-7,9H,2-3H2,1H3
InChIKeyLCGBCDAYKOJPSO-UHFFFAOYSA-N
XLogP-1.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxy-2-methylpropanoyl chloride
CID 87824298
1,3-dihydroxy-3-methylnonan-2-one
CID 13486012
2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methylpropanoic acid
CID 104643937
carboxy 2,3-dihydroxy-2-methylpropanoate
CID 168863408
(3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one
CID 123777973
1-hydroxy-3-methoxy-3-methylbutan-2-one
CID 126974632
1-hydroxy-3-methyl-3-(methylamino)butan-2-one
CID 155655031
(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one
CID 161166707
1,3,4,5-tetrahydroxy-4-methylpentan-2-one
CID 130036294
(2S,3S)-2,3-dimethylbutane-1,2,3,4-tetrol
CID 130718714
2,3-dimethylbutane-1,2,3,4-tetrol
CID 130147728
2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
CID 86184670

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trihydroxy-3-methylbutan-2-one?
The IUPAC name of 1,3,4-trihydroxy-3-methylbutan-2-one (CID 14120419) is 1,3,4-trihydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1,3,4-trihydroxy-3-methylbutan-2-one?
The canonical SMILES for 1,3,4-trihydroxy-3-methylbutan-2-one is CC(O)(CO)C(=O)CO.
What is the InChIKey of 1,3,4-trihydroxy-3-methylbutan-2-one?
The InChIKey is LCGBCDAYKOJPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4/c1-5(9,3-7)4(8)2-6/h6-7,9H,2-3H2,1H3.
What are the key properties of 1,3,4-trihydroxy-3-methylbutan-2-one?
1,3,4-trihydroxy-3-methylbutan-2-one has a molecular weight of 134.13 g/mol, XLogP of -1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trihydroxy-3-methylbutan-2-one is sourced from PubChem (CID 14120419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).