disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid

C13H16Na2O15 — CID 175275851

About disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid

disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid (PubChem CID 175275851) has the molecular formula C13H16Na2O15 and a molecular weight of 458.24 g/mol. Its IUPAC name is disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid
• PubChem CID: 175275851
• Molecular Formula: C13H16Na2O15
• Molecular Weight: 458.24 g/mol
• Exact Mass: 458.03
• IUPAC Name: disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid
• SMILES: O=C(O)CC(CC(=O)O)(OC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C13H14O15.2Na.2H/c14-5(15)1-12(9(22)23,2-6(16)17)27-11(26)28-13(10(24)25,3-7(18)19)4-8(20)21;;;;/h1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25);;;;/q;2*+1;2*-1
• InChIKey: GMPDIJSCCMBLMR-UHFFFAOYSA-N
• XLogP: -7.08
• TPSA: 259.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.24
LogP ≤ 5	-7.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid?

The IUPAC name of disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid (CID 175275851) is disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid.

What is the SMILES notation for disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid?

The canonical SMILES for disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid?

The InChIKey is GMPDIJSCCMBLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O15.2Na.2H/c14-5(15)1-12(9(22)23,2-6(16)17)27-11(26)28-13(10(24)25,3-7(18)19)4-8(20)21;;;;/h1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25);;;;/q;2*+1;2*-1.

What are the key properties of disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid?

disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 458.24 g/mol, XLogP of -7.08, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175275851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).