octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate

C29H56O7 — CID 87894967

About octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate

octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate (PubChem CID 87894967) has the molecular formula C29H56O7 and a molecular weight of 516.76 g/mol. Its IUPAC name is octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate.

Molecular Properties

• Compound Name: octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate
• PubChem CID: 87894967
• Molecular Formula: C29H56O7
• Molecular Weight: 516.76 g/mol
• Exact Mass: 516.40
• IUPAC Name: octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate
• SMILES: C=C(OCCOCCOCCOCCO)C(=O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C29H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-36-29(31)28(2)35-27-26-34-25-24-33-23-22-32-21-19-30/h30H,2-27H2,1H3
• InChIKey: NSOOFJKUQKJQGD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate?

The IUPAC name of octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate (CID 87894967) is octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate.

What is the SMILES notation for octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate?

The canonical SMILES for octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate is C=C(OCCOCCOCCOCCO)C(=O)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate?

The InChIKey is NSOOFJKUQKJQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-36-29(31)28(2)35-27-26-34-25-24-33-23-22-32-21-19-30/h30H,2-27H2,1H3.

What are the key properties of octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate?

octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate has a molecular weight of 516.76 g/mol, XLogP of 6.36, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate is sourced from PubChem (CID 87894967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).