2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate

C71H130O9 — CID 10328859

About 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate

2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate (PubChem CID 10328859) has the molecular formula C71H130O9 and a molecular weight of 1127.81 g/mol. Its IUPAC name is 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate.

Molecular Properties

• Compound Name: 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
• PubChem CID: 10328859
• Molecular Formula: C71H130O9
• Molecular Weight: 1127.81 g/mol
• Exact Mass: 1126.97
• IUPAC Name: 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
• SMILES: C=C(C)C(=O)OCCOCCOCCOC(=O)c1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1
• InChI: InChI=1S/C71H130O9/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-76-67-63-66(71(73)80-62-60-75-58-57-74-59-61-79-70(72)65(4)5)64-68(77-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)69(67)78-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h63-64H,4,6-62H2,1-3,5H3
• InChIKey: DHBSECTYWNBBDB-UHFFFAOYSA-N
• XLogP: 21.92
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 65
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.81
LogP ≤ 5	21.92
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-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate?

The IUPAC name of 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate (CID 10328859) is 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate.

What is the SMILES notation for 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate?

The canonical SMILES for 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate is C=C(C)C(=O)OCCOCCOCCOC(=O)c1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1.

What is the InChIKey of 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate?

The InChIKey is DHBSECTYWNBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H130O9/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-76-67-63-66(71(73)80-62-60-75-58-57-74-59-61-79-70(72)65(4)5)64-68(77-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)69(67)78-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h63-64H,4,6-62H2,1-3,5H3.

What are the key properties of 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate?

2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate has a molecular weight of 1127.81 g/mol, XLogP of 21.92, 65 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate is sourced from PubChem (CID 10328859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).