1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol

C19H34F4O10 — CID 158949763

About 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol

1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol (PubChem CID 158949763) has the molecular formula C19H34F4O10 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol
• PubChem CID: 158949763
• Molecular Formula: C19H34F4O10
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.21
• IUPAC Name: 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol
• SMILES: C=CCOCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCO
• InChI: InChI=1S/C19H34F4O10/c1-2-5-27-6-3-16(25)10-31-13-18(20,21)33-19(22,23)14-32-15-30-9-8-29-12-17(26)11-28-7-4-24/h2,16-17,24-26H,1,3-15H2
• InChIKey: JLGUXFRBJKTXRP-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 125.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol?

The IUPAC name of 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol (CID 158949763) is 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol.

What is the SMILES notation for 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol?

The canonical SMILES for 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol is C=CCOCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCO.

What is the InChIKey of 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol?

The InChIKey is JLGUXFRBJKTXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F4O10/c1-2-5-27-6-3-16(25)10-31-13-18(20,21)33-19(22,23)14-32-15-30-9-8-29-12-17(26)11-28-7-4-24/h2,16-17,24-26H,1,3-15H2.

What are the key properties of 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol?

1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol has a molecular weight of 498.46 g/mol, XLogP of 0.54, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1,1-difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol is sourced from PubChem (CID 158949763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).