[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate

C20H17F23O3 — CID 54197855

IUPAC[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H17F23O3/c1-4-9(2,3)8(45)46-6-7(44)5-10(21,22)12(24,25)14(28,29)16(32,33)18(36,37)17(34,35)15(30,31)13(26,27)11(23,19(38,39)40)20(41,42)43/h7,44H,4-6H2,1-3H3
InChIKeyPNDAIQOMJJHAER-UHFFFAOYSA-N
MW742.31 g/mol
LogP8.63
Rot. Bonds14

About [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate

[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate (PubChem CID 54197855) has the molecular formula C20H17F23O3 and a molecular weight of 742.31 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate
PubChem CID54197855
Molecular FormulaC20H17F23O3
Molecular Weight742.31 g/mol
Exact Mass742.08
IUPAC Name[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H17F23O3/c1-4-9(2,3)8(45)46-6-7(44)5-10(21,22)12(24,25)14(28,29)16(32,33)18(36,37)17(34,35)15(30,31)13(26,27)11(23,19(38,39)40)20(41,42)43/h7,44H,4-6H2,1-3H3
InChIKeyPNDAIQOMJJHAER-UHFFFAOYSA-N
XLogP8.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.31
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate (CID 54197855) is [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate?
The InChIKey is PNDAIQOMJJHAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F23O3/c1-4-9(2,3)8(45)46-6-7(44)5-10(21,22)12(24,25)14(28,29)16(32,33)18(36,37)17(34,35)15(30,31)13(26,27)11(23,19(38,39)40)20(41,42)43/h7,44H,4-6H2,1-3H3.
What are the key properties of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate?
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate has a molecular weight of 742.31 g/mol, XLogP of 8.63, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 54197855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).