acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H20O13 — CID 46236051

IUPACacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.3C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3,(H,3,4)
InChIKeyRZAPELUKMZWLLG-UHFFFAOYSA-N
MW372.28 g/mol
LogP-0.98
Rot. Bonds5

About acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 46236051) has the molecular formula C12H20O13 and a molecular weight of 372.28 g/mol. Its IUPAC name is acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID46236051
Molecular FormulaC12H20O13
Molecular Weight372.28 g/mol
Exact Mass372.09
IUPAC Nameacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.3C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3,(H,3,4)
InChIKeyRZAPELUKMZWLLG-UHFFFAOYSA-N
XLogP-0.98
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 46236051) is acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(=O)O.CC(=O)O.CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is RZAPELUKMZWLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.3C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3,(H,3,4).
What are the key properties of acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 372.28 g/mol, XLogP of -0.98, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 46236051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).