2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate

C31H52O9 — CID 100992588

About 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate

2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate (PubChem CID 100992588) has the molecular formula C31H52O9 and a molecular weight of 568.75 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
• PubChem CID: 100992588
• Molecular Formula: C31H52O9
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.36
• IUPAC Name: 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOc1ccc(CCCCCCCC)cc1
• InChI: InChI=1S/C31H52O9/c1-3-5-6-7-8-9-10-29-11-13-30(14-12-29)39-27-25-37-23-21-35-19-17-33-15-16-34-18-20-36-22-24-38-26-28-40-31(32)4-2/h4,11-14H,2-3,5-10,15-28H2,1H3
• InChIKey: YXGHSRVWZHRLCV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate (CID 100992588) is 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOc1ccc(CCCCCCCC)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

The InChIKey is YXGHSRVWZHRLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O9/c1-3-5-6-7-8-9-10-29-11-13-30(14-12-29)39-27-25-37-23-21-35-19-17-33-15-16-34-18-20-36-22-24-38-26-28-40-31(32)4-2/h4,11-14H,2-3,5-10,15-28H2,1H3.

What are the key properties of 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate?

2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate has a molecular weight of 568.75 g/mol, XLogP of 4.80, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 100992588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).