4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid

C30H60O8 — CID 54531083

About 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid

4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid (PubChem CID 54531083) has the molecular formula C30H60O8 and a molecular weight of 548.80 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid
• PubChem CID: 54531083
• Molecular Formula: C30H60O8
• Molecular Weight: 548.80 g/mol
• Exact Mass: 548.43
• IUPAC Name: 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid
• SMILES: CC(C)CCCCCCCCCCCCCCCOC(COCCOCCOCCOCCO)CC(=O)O
• InChI: InChI=1S/C30H60O8/c1-28(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-38-29(26-30(32)33)27-37-25-24-36-23-22-35-21-20-34-19-17-31/h28-29,31H,3-27H2,1-2H3,(H,32,33)
• InChIKey: YWOWKPJCFAEHJJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.80
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid?

The IUPAC name of 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid (CID 54531083) is 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid.

What is the SMILES notation for 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid?

The canonical SMILES for 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid is CC(C)CCCCCCCCCCCCCCCOC(COCCOCCOCCOCCO)CC(=O)O.

What is the InChIKey of 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid?

The InChIKey is YWOWKPJCFAEHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O8/c1-28(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-38-29(26-30(32)33)27-37-25-24-36-23-22-35-21-20-34-19-17-31/h28-29,31H,3-27H2,1-2H3,(H,32,33).

What are the key properties of 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid?

4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid has a molecular weight of 548.80 g/mol, XLogP of 6.02, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid is sourced from PubChem (CID 54531083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).