1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol

C29H58O13 — CID 89453262

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol (PubChem CID 89453262) has the molecular formula C29H58O13 and a molecular weight of 614.77 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol.

Molecular Properties

• Compound Name: 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol
• PubChem CID: 89453262
• Molecular Formula: C29H58O13
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.39
• IUPAC Name: 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol
• SMILES: C=CCC(O)C(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC
• InChI: InChI=1S/C29H58O13/c1-5-6-28(30)29(25-40-22-19-37-16-13-34-10-7-31-2,26-41-23-20-38-17-14-35-11-8-32-3)27-42-24-21-39-18-15-36-12-9-33-4/h5,28,30H,1,6-27H2,2-4H3
• InChIKey: MIHAVRUHDAISQG-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol?

The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol (CID 89453262) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol.

What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol?

The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol is C=CCC(O)C(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC.

What is the InChIKey of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol?

The InChIKey is MIHAVRUHDAISQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O13/c1-5-6-28(30)29(25-40-22-19-37-16-13-34-10-7-31-2,26-41-23-20-38-17-14-35-11-8-32-3)27-42-24-21-39-18-15-36-12-9-33-4/h5,28,30H,1,6-27H2,2-4H3.

What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol?

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol has a molecular weight of 614.77 g/mol, XLogP of 1.00, 36 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol is sourced from PubChem (CID 89453262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).