3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate

C17H9F17O5 — CID 88632625

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate
SMILESCC(OC(=O)c1cc(O)c(O)c(O)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H9F17O5/c1-4(39-9(38)5-2-6(35)8(37)7(36)3-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-4,35-37H,1H3
InChIKeyZTOBUAZOGFJJGZ-UHFFFAOYSA-N
MW616.22 g/mol
LogP6.36
Rot. Bonds9

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate (PubChem CID 88632625) has the molecular formula C17H9F17O5 and a molecular weight of 616.22 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate
PubChem CID88632625
Molecular FormulaC17H9F17O5
Molecular Weight616.22 g/mol
Exact Mass616.02
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate
SMILESCC(OC(=O)c1cc(O)c(O)c(O)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H9F17O5/c1-4(39-9(38)5-2-6(35)8(37)7(36)3-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-4,35-37H,1H3
InChIKeyZTOBUAZOGFJJGZ-UHFFFAOYSA-N
XLogP6.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.22
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate (CID 88632625) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate is CC(OC(=O)c1cc(O)c(O)c(O)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate?
The InChIKey is ZTOBUAZOGFJJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F17O5/c1-4(39-9(38)5-2-6(35)8(37)7(36)3-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-4,35-37H,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate has a molecular weight of 616.22 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 88632625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).