3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid

C8H10O8 — CID 59691306

IUPAC3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid
SMILESO=C(O)CCC(O)(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O8/c9-4(6(12)13)3-8(16,7(14)15)2-1-5(10)11/h16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyVEYHMBSSFIYVJF-UHFFFAOYSA-N
MW234.16 g/mol
LogP-1.29
Rot. Bonds7

About 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid

3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid (PubChem CID 59691306) has the molecular formula C8H10O8 and a molecular weight of 234.16 g/mol. Its IUPAC name is 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid
PubChem CID59691306
Molecular FormulaC8H10O8
Molecular Weight234.16 g/mol
Exact Mass234.04
IUPAC Name3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid
SMILESO=C(O)CCC(O)(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O8/c9-4(6(12)13)3-8(16,7(14)15)2-1-5(10)11/h16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyVEYHMBSSFIYVJF-UHFFFAOYSA-N
XLogP-1.29
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
(1S,3R)-1,3-dihydroxypentane-1,3,5-tricarboxylic acid
CID 162972821
4,4-dihydroxyheptanedioic acid
CID 87892288
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 175537707
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid?
The IUPAC name of 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid (CID 59691306) is 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid?
The canonical SMILES for 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid is O=C(O)CCC(O)(CC(=O)C(=O)O)C(=O)O.
What is the InChIKey of 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid?
The InChIKey is VEYHMBSSFIYVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O8/c9-4(6(12)13)3-8(16,7(14)15)2-1-5(10)11/h16H,1-3H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid?
3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid has a molecular weight of 234.16 g/mol, XLogP of -1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 59691306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).