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

C8H13O12P — CID 118416602

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CP(=O)(O)O
InChIInChI=1S/C6H8O7.C2H5O5P/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-2(4)1-8(5,6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H,3,4)(H2,5,6,7)
InChIKeyJJFBFINIMJFGHG-UHFFFAOYSA-N
MW332.15 g/mol
LogP-2.00
Rot. Bonds7

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

2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid (PubChem CID 118416602) has the molecular formula C8H13O12P and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
PubChem CID118416602
Molecular FormulaC8H13O12P
Molecular Weight332.15 g/mol
Exact Mass332.01
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CP(=O)(O)O
InChIInChI=1S/C6H8O7.C2H5O5P/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-2(4)1-8(5,6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H,3,4)(H2,5,6,7)
InChIKeyJJFBFINIMJFGHG-UHFFFAOYSA-N
XLogP-2.00
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.15
LogP ≤ 5-2.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
CID 24997986
CID 24997986
CID 173004565
CID 173004565
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid (CID 118416602) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CP(=O)(O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid?
The InChIKey is JJFBFINIMJFGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C2H5O5P/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-2(4)1-8(5,6)7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H,3,4)(H2,5,6,7).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid has a molecular weight of 332.15 g/mol, XLogP of -2.00, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid is sourced from PubChem (CID 118416602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).