1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate

C20H28F4O6 — CID 67476835

IUPAC1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)CC(F)(F)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C20H28F4O6/c1-4-18(2,3)15(25)28-7-8-29-16(26)19(21,22)11-20(23,24)17(27)30-14-10-12-5-6-13(14)9-12/h12-14H,4-11H2,1-3H3
InChIKeyFXKIRPORVUMPTE-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.90
Rot. Bonds10

About 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate

1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate (PubChem CID 67476835) has the molecular formula C20H28F4O6 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate.

Molecular Properties

Compound Name1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate
PubChem CID67476835
Molecular FormulaC20H28F4O6
Molecular Weight440.43 g/mol
Exact Mass440.18
IUPAC Name1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)CC(F)(F)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C20H28F4O6/c1-4-18(2,3)15(25)28-7-8-29-16(26)19(21,22)11-20(23,24)17(27)30-14-10-12-5-6-13(14)9-12/h12-14H,4-11H2,1-3H3
InChIKeyFXKIRPORVUMPTE-UHFFFAOYSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate?
The IUPAC name of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate (CID 67476835) is 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate.
What is the SMILES notation for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate?
The canonical SMILES for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate is CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)CC(F)(F)C(=O)OC1CC2CCC1C2.
What is the InChIKey of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate?
The InChIKey is FXKIRPORVUMPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4O6/c1-4-18(2,3)15(25)28-7-8-29-16(26)19(21,22)11-20(23,24)17(27)30-14-10-12-5-6-13(14)9-12/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate?
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate has a molecular weight of 440.43 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate is sourced from PubChem (CID 67476835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).