2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid

C9H14O9 — CID 91225478

IUPAC2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(O)C(O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O9/c1-4(10)7(15)18-9(8(16)17,2-5(11)12)3-6(13)14/h4,7,10,15H,2-3H2,1H3,(H,11,12)(H,13,14)(H,16,17)
InChIKeyJIXKGAKOPPXUDI-UHFFFAOYSA-N
MW266.20 g/mol
LogP-1.52
Rot. Bonds8

About 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid

2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid (PubChem CID 91225478) has the molecular formula C9H14O9 and a molecular weight of 266.20 g/mol. Its IUPAC name is 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid
PubChem CID91225478
Molecular FormulaC9H14O9
Molecular Weight266.20 g/mol
Exact Mass266.06
IUPAC Name2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(O)C(O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O9/c1-4(10)7(15)18-9(8(16)17,2-5(11)12)3-6(13)14/h4,7,10,15H,2-3H2,1H3,(H,11,12)(H,13,14)(H,16,17)
InChIKeyJIXKGAKOPPXUDI-UHFFFAOYSA-N
XLogP-1.52
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid (CID 91225478) is 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid is CC(O)C(O)OC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is JIXKGAKOPPXUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O9/c1-4(10)7(15)18-9(8(16)17,2-5(11)12)3-6(13)14/h4,7,10,15H,2-3H2,1H3,(H,11,12)(H,13,14)(H,16,17).
What are the key properties of 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid?
2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 266.20 g/mol, XLogP of -1.52, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxypropoxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91225478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).