9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol

C18H36F2O4 — CID 18783313

IUPAC9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol
SMILESCC(C)(O)CCC(CCC(O)C(C)(C)O)CCC(F)(F)C(C)(C)O
InChIInChI=1S/C18H36F2O4/c1-15(2,22)11-9-13(7-8-14(21)16(3,4)23)10-12-18(19,20)17(5,6)24/h13-14,21-24H,7-12H2,1-6H3
InChIKeyUWROZIWUQMUDIY-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.25
Rot. Bonds11

About 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol

9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol (PubChem CID 18783313) has the molecular formula C18H36F2O4 and a molecular weight of 354.48 g/mol. Its IUPAC name is 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol.

Molecular Properties

Compound Name9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol
PubChem CID18783313
Molecular FormulaC18H36F2O4
Molecular Weight354.48 g/mol
Exact Mass354.26
IUPAC Name9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol
SMILESCC(C)(O)CCC(CCC(O)C(C)(C)O)CCC(F)(F)C(C)(C)O
InChIInChI=1S/C18H36F2O4/c1-15(2,22)11-9-13(7-8-14(21)16(3,4)23)10-12-18(19,20)17(5,6)24/h13-14,21-24H,7-12H2,1-6H3
InChIKeyUWROZIWUQMUDIY-UHFFFAOYSA-N
XLogP3.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol?
The IUPAC name of 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol (CID 18783313) is 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol.
What is the SMILES notation for 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol?
The canonical SMILES for 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol is CC(C)(O)CCC(CCC(O)C(C)(C)O)CCC(F)(F)C(C)(C)O.
What is the InChIKey of 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol?
The InChIKey is UWROZIWUQMUDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F2O4/c1-15(2,22)11-9-13(7-8-14(21)16(3,4)23)10-12-18(19,20)17(5,6)24/h13-14,21-24H,7-12H2,1-6H3.
What are the key properties of 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol?
9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol has a molecular weight of 354.48 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-6-(3-hydroxy-3-methylbutyl)-2,10-dimethylundecane-2,3,10-triol is sourced from PubChem (CID 18783313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).