1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate

C22H28F6O6 — CID 118909140

IUPAC1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
SMILESCCC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F6O6/c1-3-12(2)16(29)32-4-5-33-17(30)20(23,24)22(27,28)21(25,26)18(31)34-19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,3-11H2,1-2H3
InChIKeyFNPAPTOHDSCSOG-UHFFFAOYSA-N
MW502.45 g/mol
LogP4.54
Rot. Bonds10

About 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate

1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate (PubChem CID 118909140) has the molecular formula C22H28F6O6 and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
PubChem CID118909140
Molecular FormulaC22H28F6O6
Molecular Weight502.45 g/mol
Exact Mass502.18
IUPAC Name1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
SMILESCCC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F6O6/c1-3-12(2)16(29)32-4-5-33-17(30)20(23,24)22(27,28)21(25,26)18(31)34-19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,3-11H2,1-2H3
InChIKeyFNPAPTOHDSCSOG-UHFFFAOYSA-N
XLogP4.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 54.54
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate?
The IUPAC name of 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate (CID 118909140) is 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate.
What is the SMILES notation for 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate?
The canonical SMILES for 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate is CCC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate?
The InChIKey is FNPAPTOHDSCSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F6O6/c1-3-12(2)16(29)32-4-5-33-17(30)20(23,24)22(27,28)21(25,26)18(31)34-19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,3-11H2,1-2H3.
What are the key properties of 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate?
1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate has a molecular weight of 502.45 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate is sourced from PubChem (CID 118909140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).