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

C8H12O8 — CID 57184709

IUPAC2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O8/c1-4(9)16-8(7(14)15,2-5(10)11)3-6(12)13/h4,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBPWBVAZDWXAKNW-UHFFFAOYSA-N
MW236.18 g/mol
LogP-0.89
Rot. Bonds7

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

2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid (PubChem CID 57184709) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid
PubChem CID57184709
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O8/c1-4(9)16-8(7(14)15,2-5(10)11)3-6(12)13/h4,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBPWBVAZDWXAKNW-UHFFFAOYSA-N
XLogP-0.89
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxyethoxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid (CID 57184709) is 2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid is CC(O)OC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is BPWBVAZDWXAKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O8/c1-4(9)16-8(7(14)15,2-5(10)11)3-6(12)13/h4,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid?
2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 236.18 g/mol, XLogP of -0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethoxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 57184709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).