3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid

C35H48O17 — CID 11193481

About 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid

3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid (PubChem CID 11193481) has the molecular formula C35H48O17 and a molecular weight of 740.75 g/mol. Its IUPAC name is 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid
• PubChem CID: 11193481
• Molecular Formula: C35H48O17
• Molecular Weight: 740.75 g/mol
• Exact Mass: 740.29
• IUPAC Name: 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid
• SMILES: COCCOCCOCCOc1cc(COc2cc(COC(=O)CC(=O)O)cc(COC(=O)CC(=O)O)c2)cc(OCCOCCOCCOC)c1
• InChI: InChI=1S/C35H48O17/c1-42-3-5-44-7-9-46-11-13-48-30-18-28(19-31(20-30)49-14-12-47-10-8-45-6-4-43-2)23-50-29-16-26(24-51-34(40)21-32(36)37)15-27(17-29)25-52-35(41)22-33(38)39/h15-20H,3-14,21-25H2,1-2H3,(H,36,37)(H,38,39)
• InChIKey: FOKWZMFWPFLUPX-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 210.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.75
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid (CID 11193481) is 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid is COCCOCCOCCOc1cc(COc2cc(COC(=O)CC(=O)O)cc(COC(=O)CC(=O)O)c2)cc(OCCOCCOCCOC)c1.

What is the InChIKey of 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid?

The InChIKey is FOKWZMFWPFLUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O17/c1-42-3-5-44-7-9-46-11-13-48-30-18-28(19-31(20-30)49-14-12-47-10-8-45-6-4-43-2)23-50-29-16-26(24-51-34(40)21-32(36)37)15-27(17-29)25-52-35(41)22-33(38)39/h15-20H,3-14,21-25H2,1-2H3,(H,36,37)(H,38,39).

What are the key properties of 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid?

3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid has a molecular weight of 740.75 g/mol, XLogP of 2.42, 31 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 11193481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).