1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol

C16H26F4O8 — CID 159446000

About 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol

1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol (PubChem CID 159446000) has the molecular formula C16H26F4O8 and a molecular weight of 422.37 g/mol. Its IUPAC name is 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol
• PubChem CID: 159446000
• Molecular Formula: C16H26F4O8
• Molecular Weight: 422.37 g/mol
• Exact Mass: 422.16
• IUPAC Name: 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC1CO1
• InChI: InChI=1S/C16H26F4O8/c1-2-3-22-6-13(21)7-25-10-15(17,18)28-16(19,20)11-26-12-24-5-4-23-8-14-9-27-14/h2,13-14,21H,1,3-12H2
• InChIKey: LSTRINHWDRAVNQ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.37
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol?

The IUPAC name of 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol (CID 159446000) is 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol.

What is the SMILES notation for 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol?

The canonical SMILES for 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC1CO1.

What is the InChIKey of 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol?

The InChIKey is LSTRINHWDRAVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F4O8/c1-2-3-22-6-13(21)7-25-10-15(17,18)28-16(19,20)11-26-12-24-5-4-23-8-14-9-27-14/h2,13-14,21H,1,3-12H2.

What are the key properties of 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol?

1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol has a molecular weight of 422.37 g/mol, XLogP of 1.17, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1,1-difluoro-2-[2-(oxiran-2-ylmethoxy)ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 159446000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).