1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol

C23H40F6O12 — CID 165073263

IUPAC1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol
SMILESC=CCOCCCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
InChIInChI=1S/C23H40F6O12/c1-2-6-34-7-3-4-18(31)11-38-14-19(32)13-36-9-10-37-16-21(24,25)40-23(28,29)41-22(26,27)17-39-15-20(33)12-35-8-5-30/h2,18-20,30-33H,1,3-17H2
InChIKeyTWOLDUQJCWQTEL-UHFFFAOYSA-N
MW622.55 g/mol
LogP0.90
Rot. Bonds29

About 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol

1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol (PubChem CID 165073263) has the molecular formula C23H40F6O12 and a molecular weight of 622.55 g/mol. Its IUPAC name is 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol.

Molecular Properties

Compound Name1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol
PubChem CID165073263
Molecular FormulaC23H40F6O12
Molecular Weight622.55 g/mol
Exact Mass622.24
IUPAC Name1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol
SMILESC=CCOCCCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
InChIInChI=1S/C23H40F6O12/c1-2-6-34-7-3-4-18(31)11-38-14-19(32)13-36-9-10-37-16-21(24,25)40-23(28,29)41-22(26,27)17-39-15-20(33)12-35-8-5-30/h2,18-20,30-33H,1,3-17H2
InChIKeyTWOLDUQJCWQTEL-UHFFFAOYSA-N
XLogP0.90
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.55
LogP ≤ 50.90
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'}

Analyze 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol?
The IUPAC name of 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol (CID 165073263) is 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol.
What is the SMILES notation for 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol?
The canonical SMILES for 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol is C=CCOCCCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.
What is the InChIKey of 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol?
The InChIKey is TWOLDUQJCWQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F6O12/c1-2-6-34-7-3-4-18(31)11-38-14-19(32)13-36-9-10-37-16-21(24,25)40-23(28,29)41-22(26,27)17-39-15-20(33)12-35-8-5-30/h2,18-20,30-33H,1,3-17H2.
What are the key properties of 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol?
1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol has a molecular weight of 622.55 g/mol, XLogP of 0.90, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-5-prop-2-enoxypentan-2-ol is sourced from PubChem (CID 165073263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).