disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate

C11H14Na2O16 — CID 172695414

About disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate

disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate (PubChem CID 172695414) has the molecular formula C11H14Na2O16 and a molecular weight of 448.20 g/mol. Its IUPAC name is disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate.

Molecular Properties

• Compound Name: disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
• PubChem CID: 172695414
• Molecular Formula: C11H14Na2O16
• Molecular Weight: 448.20 g/mol
• Exact Mass: 448.01
• IUPAC Name: disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
• SMILES: O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C6H8O7.C4H6O6.CH2O3.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);(H2,2,3,4);;/q;;;2*+1/p-2
• InChIKey: CGGMRYGCQROBLI-UHFFFAOYSA-L
• XLogP: -11.81
• TPSA: 310.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	448.20
LogP ≤ 5	-11.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate?

The IUPAC name of disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate (CID 172695414) is disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate.

What is the SMILES notation for disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate?

The canonical SMILES for disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate is O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])[O-].[Na+].[Na+].

What is the InChIKey of disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate?

The InChIKey is CGGMRYGCQROBLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.C4H6O6.CH2O3.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);(H2,2,3,4);;/q;;;2*+1/p-2.

What are the key properties of disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate?

disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate has a molecular weight of 448.20 g/mol, XLogP of -11.81, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate is sourced from PubChem (CID 172695414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).