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

C25H44F4O13 — CID 157084759

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

1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol (PubChem CID 157084759) has the molecular formula C25H44F4O13 and a molecular weight of 628.61 g/mol. Its IUPAC name is 1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol
• PubChem CID: 157084759
• Molecular Formula: C25H44F4O13
• Molecular Weight: 628.61 g/mol
• Exact Mass: 628.27
• IUPAC Name: 1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOCC(O)COCC(O)COCC(F)(F)OC(F)(F)COCOCCO.C=CCOCC(O)COCC1CO1
• InChI: InChI=1S/C16H28F4O9.C9H16O4/c1-2-4-24-6-13(22)7-26-8-14(23)9-27-10-15(17,18)29-16(19,20)11-28-12-25-5-3-21;1-2-3-11-4-8(10)5-12-6-9-7-13-9/h2,13-14,21-23H,1,3-12H2;2,8-10H,1,3-7H2
• InChIKey: ADYRHSTWCKMWJV-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 167.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.61
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol?

The IUPAC name of 1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol (CID 157084759) is 1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol.

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

The canonical SMILES for 1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)COCC(O)COCC(F)(F)OC(F)(F)COCOCCO.C=CCOCC(O)COCC1CO1.

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

The InChIKey is ADYRHSTWCKMWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F4O9.C9H16O4/c1-2-4-24-6-13(22)7-26-8-14(23)9-27-10-15(17,18)29-16(19,20)11-28-12-25-5-3-21;1-2-3-11-4-8(10)5-12-6-9-7-13-9/h2,13-14,21-23H,1,3-12H2;2,8-10H,1,3-7H2.

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

1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol has a molecular weight of 628.61 g/mol, XLogP of 0.09, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[1,1-difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3-prop-2-enoxypropan-2-ol;1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 157084759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).