bis(2-ethyl-3-hydroxybutanedioic acid);yttrium

C12H18O10Y-2 — CID 59309351

IUPACbis(2-ethyl-3-hydroxybutanedioic acid);yttrium
SMILESC[CH-]C(C(=O)O)C(O)C(=O)O.C[CH-]C(C(=O)O)C(O)C(=O)O.[Y]
InChIInChI=1S/2C6H9O5.Y/c2*1-2-3(5(8)9)4(7)6(10)11;/h2*2-4,7H,1H3,(H,8,9)(H,10,11);/q2*-1;
InChIKeyPGVRWJBEHUHZKB-UHFFFAOYSA-N
MW411.17 g/mol
LogP-1.29
Rot. Bonds8

About bis(2-ethyl-3-hydroxybutanedioic acid);yttrium

bis(2-ethyl-3-hydroxybutanedioic acid);yttrium (PubChem CID 59309351) has the molecular formula C12H18O10Y-2 and a molecular weight of 411.17 g/mol. Its IUPAC name is bis(2-ethyl-3-hydroxybutanedioic acid);yttrium.

Molecular Properties

Compound Namebis(2-ethyl-3-hydroxybutanedioic acid);yttrium
PubChem CID59309351
Molecular FormulaC12H18O10Y-2
Molecular Weight411.17 g/mol
Exact Mass411.00
IUPAC Namebis(2-ethyl-3-hydroxybutanedioic acid);yttrium
SMILESC[CH-]C(C(=O)O)C(O)C(=O)O.C[CH-]C(C(=O)O)C(O)C(=O)O.[Y]
InChIInChI=1S/2C6H9O5.Y/c2*1-2-3(5(8)9)4(7)6(10)11;/h2*2-4,7H,1H3,(H,8,9)(H,10,11);/q2*-1;
InChIKeyPGVRWJBEHUHZKB-UHFFFAOYSA-N
XLogP-1.29
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.17
LogP ≤ 5-1.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(2-ethyl-3-hydroxybutanedioic acid);yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-hydroxybutanedioic acid);yttrium?
The IUPAC name of bis(2-ethyl-3-hydroxybutanedioic acid);yttrium (CID 59309351) is bis(2-ethyl-3-hydroxybutanedioic acid);yttrium.
What is the SMILES notation for bis(2-ethyl-3-hydroxybutanedioic acid);yttrium?
The canonical SMILES for bis(2-ethyl-3-hydroxybutanedioic acid);yttrium is C[CH-]C(C(=O)O)C(O)C(=O)O.C[CH-]C(C(=O)O)C(O)C(=O)O.[Y].
What is the InChIKey of bis(2-ethyl-3-hydroxybutanedioic acid);yttrium?
The InChIKey is PGVRWJBEHUHZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9O5.Y/c2*1-2-3(5(8)9)4(7)6(10)11;/h2*2-4,7H,1H3,(H,8,9)(H,10,11);/q2*-1;.
What are the key properties of bis(2-ethyl-3-hydroxybutanedioic acid);yttrium?
bis(2-ethyl-3-hydroxybutanedioic acid);yttrium has a molecular weight of 411.17 g/mol, XLogP of -1.29, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-hydroxybutanedioic acid);yttrium is sourced from PubChem (CID 59309351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).