barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride

C17H34BaO10 — CID 173360892

About barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride

barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride (PubChem CID 173360892) has the molecular formula C17H34BaO10 and a molecular weight of 535.78 g/mol. Its IUPAC name is barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride.

Molecular Properties

• Compound Name: barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride
• PubChem CID: 173360892
• Molecular Formula: C17H34BaO10
• Molecular Weight: 535.78 g/mol
• Exact Mass: 536.12
• IUPAC Name: barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride
• SMILES: COCCOCCOCCC(CCOCCOCCOC)(C(=O)O)C(=O)O.[Ba+2].[H-].[H-]
• InChI: InChI=1S/C17H32O10.Ba.2H/c1-22-7-9-26-13-11-24-5-3-17(15(18)19,16(20)21)4-6-25-12-14-27-10-8-23-2;;;/h3-14H2,1-2H3,(H,18,19)(H,20,21);;;/q;+2;2*-1
• InChIKey: QTMXITABQONILD-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.78
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride?

The IUPAC name of barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride (CID 173360892) is barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride.

What is the SMILES notation for barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride?

The canonical SMILES for barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride is COCCOCCOCCC(CCOCCOCCOC)(C(=O)O)C(=O)O.[Ba+2].[H-].[H-].

What is the InChIKey of barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride?

The InChIKey is QTMXITABQONILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O10.Ba.2H/c1-22-7-9-26-13-11-24-5-3-17(15(18)19,16(20)21)4-6-25-12-14-27-10-8-23-2;;;/h3-14H2,1-2H3,(H,18,19)(H,20,21);;;/q;+2;2*-1.

What are the key properties of barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride?

barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride has a molecular weight of 535.78 g/mol, XLogP of 0.13, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for barium(2+);2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanedioic acid;hydride is sourced from PubChem (CID 173360892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).