2-acetylperoxypropane-1,2,3-tricarboxylic acid

C8H10O9 — CID 174930883

IUPAC2-acetylperoxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)OOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O9/c1-4(9)16-17-8(7(14)15,2-5(10)11)3-6(12)13/h2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyXGMCCDSUUQXUGF-UHFFFAOYSA-N
MW250.16 g/mol
LogP-0.75
Rot. Bonds7

About 2-acetylperoxypropane-1,2,3-tricarboxylic acid

2-acetylperoxypropane-1,2,3-tricarboxylic acid (PubChem CID 174930883) has the molecular formula C8H10O9 and a molecular weight of 250.16 g/mol. Its IUPAC name is 2-acetylperoxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-acetylperoxypropane-1,2,3-tricarboxylic acid
PubChem CID174930883
Molecular FormulaC8H10O9
Molecular Weight250.16 g/mol
Exact Mass250.03
IUPAC Name2-acetylperoxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)OOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O9/c1-4(9)16-17-8(7(14)15,2-5(10)11)3-6(12)13/h2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyXGMCCDSUUQXUGF-UHFFFAOYSA-N
XLogP-0.75
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

potassium;2-acetyloxypropane-1,2,3-tricarboxylic acid;hydride
CID 175386311
2-(4-acetyloxyphenoxy)propane-1,2,3-tricarboxylic acid
CID 57315378
2-(hydroxymethoxy)propane-1,2,3-tricarboxylic acid
CID 88843175
magnesium;hydride;2-hydroperoxypropane-1,2,3-tricarboxylic acid
CID 173025437
2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 87719277
2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862
sodium;2-chlorooxypropane-1,2,3-tricarboxylic acid;hydride
CID 173100482
disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid
CID 175275851
2-(2-hydroxyethoxy)propane-1,2,3-tricarboxylic acid
CID 57221790
2-(2-hydroxyethoxy)ethanol;2-methoxypropane-1,2,3-tricarboxylic acid
CID 87565303
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid
CID 54454570

Frequently Asked Questions

What is the IUPAC name of 2-acetylperoxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-acetylperoxypropane-1,2,3-tricarboxylic acid (CID 174930883) is 2-acetylperoxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-acetylperoxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-acetylperoxypropane-1,2,3-tricarboxylic acid is CC(=O)OOC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-acetylperoxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XGMCCDSUUQXUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O9/c1-4(9)16-17-8(7(14)15,2-5(10)11)3-6(12)13/h2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-acetylperoxypropane-1,2,3-tricarboxylic acid?
2-acetylperoxypropane-1,2,3-tricarboxylic acid has a molecular weight of 250.16 g/mol, XLogP of -0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylperoxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174930883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).