2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid

C9H12O8 — CID 154020885

IUPAC2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(CC1CO1)C(=O)O
InChIInChI=1S/C9H12O8/c10-6(11)2-9(16,8(14)15)5(7(12)13)1-4-3-17-4/h4-5,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeySQRYNWGFLQFHRH-UHFFFAOYSA-N
MW248.19 g/mol
LogP-1.23
Rot. Bonds7

About 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid

2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid (PubChem CID 154020885) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid
PubChem CID154020885
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(CC1CO1)C(=O)O
InChIInChI=1S/C9H12O8/c10-6(11)2-9(16,8(14)15)5(7(12)13)1-4-3-17-4/h4-5,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeySQRYNWGFLQFHRH-UHFFFAOYSA-N
XLogP-1.23
TPSA144.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid (CID 154020885) is 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(CC1CO1)C(=O)O.
What is the InChIKey of 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid?
The InChIKey is SQRYNWGFLQFHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O8/c10-6(11)2-9(16,8(14)15)5(7(12)13)1-4-3-17-4/h4-5,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid?
2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid has a molecular weight of 248.19 g/mol, XLogP of -1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 154020885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).