3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate

C15H29O13W-3 — CID 75202539

About 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate

3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate (PubChem CID 75202539) has the molecular formula C15H29O13W-3 and a molecular weight of 601.22 g/mol. Its IUPAC name is 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate.

Molecular Properties

• Compound Name: 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate
• PubChem CID: 75202539
• Molecular Formula: C15H29O13W-3
• Molecular Weight: 601.22 g/mol
• Exact Mass: 601.11
• IUPAC Name: 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate
• SMILES: COCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.O.[O-2].[OH-].[W]
• InChI: InChI=1S/C15H26O10.2H2O.O.W/c1-22-8-15(9-23-5-2-12(16)17,10-24-6-3-13(18)19)11-25-7-4-14(20)21;;;;/h2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21);2*1H2;;/q;;;-2;/p-1
• InChIKey: QEHJYRQGZJLANU-UHFFFAOYSA-M
• XLogP: -1.03
• TPSA: 238.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.22
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate?

The IUPAC name of 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate (CID 75202539) is 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate.

What is the SMILES notation for 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate?

The canonical SMILES for 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate is COCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.O.[O-2].[OH-].[W].

What is the InChIKey of 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate?

The InChIKey is QEHJYRQGZJLANU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26O10.2H2O.O.W/c1-22-8-15(9-23-5-2-12(16)17,10-24-6-3-13(18)19)11-25-7-4-14(20)21;;;;/h2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21);2*1H2;;/q;;;-2;/p-1.

What are the key properties of 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate?

3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate has a molecular weight of 601.22 g/mol, XLogP of -1.03, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate is sourced from PubChem (CID 75202539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).