4,5-dihydroxy(113C)pentane-2,3-dione

C5H8O4 — CID 11506457

IUPAC4,5-dihydroxy(113C)pentane-2,3-dione
SMILES[13CH3]C(=O)C(=O)C(O)CO
InChIInChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/i1+1
InChIKeyUYTRITJAZOPLCZ-OUBTZVSYSA-N
MW133.11 g/mol
LogP-1.50
Rot. Bonds3

About 4,5-dihydroxy(113C)pentane-2,3-dione

4,5-dihydroxy(113C)pentane-2,3-dione (PubChem CID 11506457) has the molecular formula C5H8O4 and a molecular weight of 133.11 g/mol. Its IUPAC name is 4,5-dihydroxy(113C)pentane-2,3-dione.

Molecular Properties

Compound Name4,5-dihydroxy(113C)pentane-2,3-dione
PubChem CID11506457
Molecular FormulaC5H8O4
Molecular Weight133.11 g/mol
Exact Mass133.05
IUPAC Name4,5-dihydroxy(113C)pentane-2,3-dione
SMILES[13CH3]C(=O)C(=O)C(O)CO
InChIInChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/i1+1
InChIKeyUYTRITJAZOPLCZ-OUBTZVSYSA-N
XLogP-1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.11
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropanoic acid;2-oxopropanoic acid
CID 138543895
methyl (3S)-3,4-dihydroxy-2-oxobutanoate
CID 54573804
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
2,3-dihydroxypropanoate triacetate
CID 22325987
(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione
CID 57010806
(4S)-1,2,4,5-tetrahydroxypentan-3-one
CID 54455604
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
4,5-dihydroxy-1-iodopentane-2,3-dione
CID 87997526
4,6-dihydroxyhexane-2,3,5-trione
CID 139577462
1,2,5,8-tetrahydroxyoctane-3,4-dione
CID 91545800
2,3-dihydroxypropanoic acid
CID 175601105
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy(113C)pentane-2,3-dione?
The IUPAC name of 4,5-dihydroxy(113C)pentane-2,3-dione (CID 11506457) is 4,5-dihydroxy(113C)pentane-2,3-dione.
What is the SMILES notation for 4,5-dihydroxy(113C)pentane-2,3-dione?
The canonical SMILES for 4,5-dihydroxy(113C)pentane-2,3-dione is [13CH3]C(=O)C(=O)C(O)CO.
What is the InChIKey of 4,5-dihydroxy(113C)pentane-2,3-dione?
The InChIKey is UYTRITJAZOPLCZ-OUBTZVSYSA-N. The full InChI is InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/i1+1.
What are the key properties of 4,5-dihydroxy(113C)pentane-2,3-dione?
4,5-dihydroxy(113C)pentane-2,3-dione has a molecular weight of 133.11 g/mol, XLogP of -1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy(113C)pentane-2,3-dione is sourced from PubChem (CID 11506457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).