[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C32H44O11 — CID 20789540

About [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 20789540) has the molecular formula C32H44O11 and a molecular weight of 604.69 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 20789540
• Molecular Formula: C32H44O11
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.29
• IUPAC Name: [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCOCCOCCOCCOCCO)cc2)cc1
• InChI: InChI=1S/C32H44O11/c1-2-31(34)42-17-6-4-3-5-16-40-28-9-7-27(8-10-28)32(35)43-30-13-11-29(12-14-30)41-26-25-39-24-23-38-22-21-37-20-19-36-18-15-33/h2,7-14,33H,1,3-6,15-26H2
• InChIKey: MGZSNNKTRFQDNZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 20789540) is [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCOCCOCCOCCOCCO)cc2)cc1.

What is the InChIKey of [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is MGZSNNKTRFQDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O11/c1-2-31(34)42-17-6-4-3-5-16-40-28-9-7-27(8-10-28)32(35)43-30-13-11-29(12-14-30)41-26-25-39-24-23-38-22-21-37-20-19-36-18-15-33/h2,7-14,33H,1,3-6,15-26H2.

What are the key properties of [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 604.69 g/mol, XLogP of 4.01, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 20789540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).