4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate

C18H11F17O3 — CID 139711374

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate
SMILESCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H11F17O3/c1-7(38-10(37)8-2-4-9(36)5-3-8)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,7,36H,6H2,1H3
InChIKeyMXXLGWKHQBMEQF-UHFFFAOYSA-N
MW598.25 g/mol
LogP7.34
Rot. Bonds10

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate (PubChem CID 139711374) has the molecular formula C18H11F17O3 and a molecular weight of 598.25 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate
PubChem CID139711374
Molecular FormulaC18H11F17O3
Molecular Weight598.25 g/mol
Exact Mass598.04
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate
SMILESCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H11F17O3/c1-7(38-10(37)8-2-4-9(36)5-3-8)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,7,36H,6H2,1H3
InChIKeyMXXLGWKHQBMEQF-UHFFFAOYSA-N
XLogP7.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.25
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate (CID 139711374) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate is CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)c1ccc(O)cc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate?
The InChIKey is MXXLGWKHQBMEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F17O3/c1-7(38-10(37)8-2-4-9(36)5-3-8)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,7,36H,6H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate has a molecular weight of 598.25 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl 4-hydroxybenzoate is sourced from PubChem (CID 139711374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).