3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate

C22H20F9O5- — CID 168826172

IUPAC3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate
SMILESO=C([O-])c1cccc(OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C22H21F9O5/c23-19(24,20(25,26)21(27,28)22(29,30)31)9-15(10-35-14-3-1-2-13(8-14)17(32)33)36-18(34)16-7-11-4-5-12(16)6-11/h1-3,8,11-12,15-16H,4-7,9-10H2,(H,32,33)/p-1
InChIKeyQWTGYYDNMOWFHN-UHFFFAOYSA-M
MW535.38 g/mol
LogP4.64
Rot. Bonds10

About 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate

3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate (PubChem CID 168826172) has the molecular formula C22H20F9O5- and a molecular weight of 535.38 g/mol. Its IUPAC name is 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate.

Molecular Properties

Compound Name3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate
PubChem CID168826172
Molecular FormulaC22H20F9O5-
Molecular Weight535.38 g/mol
Exact Mass535.12
IUPAC Name3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate
SMILESO=C([O-])c1cccc(OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C22H21F9O5/c23-19(24,20(25,26)21(27,28)22(29,30)31)9-15(10-35-14-3-1-2-13(8-14)17(32)33)36-18(34)16-7-11-4-5-12(16)6-11/h1-3,8,11-12,15-16H,4-7,9-10H2,(H,32,33)/p-1
InChIKeyQWTGYYDNMOWFHN-UHFFFAOYSA-M
XLogP4.64
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate?
The IUPAC name of 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate (CID 168826172) is 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate.
What is the SMILES notation for 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate?
The canonical SMILES for 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate is O=C([O-])c1cccc(OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C2CC3CCC2C3)c1.
What is the InChIKey of 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate?
The InChIKey is QWTGYYDNMOWFHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21F9O5/c23-19(24,20(25,26)21(27,28)22(29,30)31)9-15(10-35-14-3-1-2-13(8-14)17(32)33)36-18(34)16-7-11-4-5-12(16)6-11/h1-3,8,11-12,15-16H,4-7,9-10H2,(H,32,33)/p-1.
What are the key properties of 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate?
3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate has a molecular weight of 535.38 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy]benzoate is sourced from PubChem (CID 168826172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).