1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol

C21H36F6O12 — CID 163865478

IUPAC1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol
SMILESC=CCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
InChIInChI=1S/C21H36F6O12/c1-2-4-32-8-16(29)11-36-12-17(30)10-34-6-7-35-14-19(22,23)38-21(26,27)39-20(24,25)15-37-13-18(31)9-33-5-3-28/h2,16-18,28-31H,1,3-15H2
InChIKeyPGGFFXCWRQITRF-UHFFFAOYSA-N
MW594.50 g/mol
LogP0.12
Rot. Bonds27

About 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol

1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol (PubChem CID 163865478) has the molecular formula C21H36F6O12 and a molecular weight of 594.50 g/mol. Its IUPAC name is 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol
PubChem CID163865478
Molecular FormulaC21H36F6O12
Molecular Weight594.50 g/mol
Exact Mass594.21
IUPAC Name1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol
SMILESC=CCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
InChIInChI=1S/C21H36F6O12/c1-2-4-32-8-16(29)11-36-12-17(30)10-34-6-7-35-14-19(22,23)38-21(26,27)39-20(24,25)15-37-13-18(31)9-33-5-3-28/h2,16-18,28-31H,1,3-15H2
InChIKeyPGGFFXCWRQITRF-UHFFFAOYSA-N
XLogP0.12
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol?
The IUPAC name of 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol (CID 163865478) is 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol?
The canonical SMILES for 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol is C=CCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.
What is the InChIKey of 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol?
The InChIKey is PGGFFXCWRQITRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F6O12/c1-2-4-32-8-16(29)11-36-12-17(30)10-34-6-7-35-14-19(22,23)38-21(26,27)39-20(24,25)15-37-13-18(31)9-33-5-3-28/h2,16-18,28-31H,1,3-15H2.
What are the key properties of 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol?
1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol has a molecular weight of 594.50 g/mol, XLogP of 0.12, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-3-(2-hydroxy-3-prop-2-enoxypropoxy)propan-2-ol is sourced from PubChem (CID 163865478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).