6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol

C21H18F26O2 — CID 10129633

IUPAC6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol
SMILESCC(C)(CO)C(O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F26O2/c1-8(2,7-48)9(49,3-5-10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)4-6-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h48-49H,3-7H2,1-2H3
InChIKeyBDEGBDJCRFDDMN-UHFFFAOYSA-N
MW796.32 g/mol
LogP9.77
Rot. Bonds16

About 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol

6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol (PubChem CID 10129633) has the molecular formula C21H18F26O2 and a molecular weight of 796.32 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol
PubChem CID10129633
Molecular FormulaC21H18F26O2
Molecular Weight796.32 g/mol
Exact Mass796.09
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol
SMILESCC(C)(CO)C(O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F26O2/c1-8(2,7-48)9(49,3-5-10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)4-6-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h48-49H,3-7H2,1-2H3
InChIKeyBDEGBDJCRFDDMN-UHFFFAOYSA-N
XLogP9.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.32
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol (CID 10129633) is 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol is CC(C)(CO)C(O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol?
The InChIKey is BDEGBDJCRFDDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F26O2/c1-8(2,7-48)9(49,3-5-10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)4-6-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h48-49H,3-7H2,1-2H3.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol?
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol has a molecular weight of 796.32 g/mol, XLogP of 9.77, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-2,2-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecane-1,3-diol is sourced from PubChem (CID 10129633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).