2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C20H25F11O2 — CID 88981350

IUPAC2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)C(C2)C1C
InChIInChI=1S/C20H25F11O2/c1-10-11(2)13-7-12(10)8-14(13)15(32)33-9-19(27,28)18(25,26)4-3-16(21,22)17(23,24)5-6-20(29,30)31/h10-14H,3-9H2,1-2H3
InChIKeyRHDLTPRUKYDWLA-UHFFFAOYSA-N
MW506.40 g/mol
LogP7.12
Rot. Bonds10

About 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 88981350) has the molecular formula C20H25F11O2 and a molecular weight of 506.40 g/mol. Its IUPAC name is 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID88981350
Molecular FormulaC20H25F11O2
Molecular Weight506.40 g/mol
Exact Mass506.17
IUPAC Name2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)C(C2)C1C
InChIInChI=1S/C20H25F11O2/c1-10-11(2)13-7-12(10)8-14(13)15(32)33-9-19(27,28)18(25,26)4-3-16(21,22)17(23,24)5-6-20(29,30)31/h10-14H,3-9H2,1-2H3
InChIKeyRHDLTPRUKYDWLA-UHFFFAOYSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 88981350) is 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)C(C2)C1C.
What is the InChIKey of 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RHDLTPRUKYDWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F11O2/c1-10-11(2)13-7-12(10)8-14(13)15(32)33-9-19(27,28)18(25,26)4-3-16(21,22)17(23,24)5-6-20(29,30)31/h10-14H,3-9H2,1-2H3.
What are the key properties of 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 506.40 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 88981350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).