5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C15H20F4O4 — CID 91736465

IUPAC5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OC1CC2CCC1C2)OCC(F)(F)C(F)F
InChIInChI=1S/C15H20F4O4/c16-14(17)15(18,19)8-22-12(20)2-1-3-13(21)23-11-7-9-4-5-10(11)6-9/h9-11,14H,1-8H2
InChIKeyRIEJSVNXSMCSQD-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.33
Rot. Bonds8

About 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736465) has the molecular formula C15H20F4O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736465
Molecular FormulaC15H20F4O4
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OC1CC2CCC1C2)OCC(F)(F)C(F)F
InChIInChI=1S/C15H20F4O4/c16-14(17)15(18,19)8-22-12(20)2-1-3-13(21)23-11-7-9-4-5-10(11)6-9/h9-11,14H,1-8H2
InChIKeyRIEJSVNXSMCSQD-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736465) is 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OC1CC2CCC1C2)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is RIEJSVNXSMCSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O4/c16-14(17)15(18,19)8-22-12(20)2-1-3-13(21)23-11-7-9-4-5-10(11)6-9/h9-11,14H,1-8H2.
What are the key properties of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 340.31 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).