[1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate

C22H28F6O6 — CID 118906641

IUPAC[1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate
SMILESCCC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F6O6/c1-3-12(2)16(29)32-4-5-33-18(31)20(23,24)21(25,26)22(27,28)34-17(30)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,3-11H2,1-2H3
InChIKeyILQHVPZCWUTVLF-UHFFFAOYSA-N
MW502.45 g/mol
LogP4.74
Rot. Bonds10

About [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate

[1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate (PubChem CID 118906641) has the molecular formula C22H28F6O6 and a molecular weight of 502.45 g/mol. Its IUPAC name is [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate
PubChem CID118906641
Molecular FormulaC22H28F6O6
Molecular Weight502.45 g/mol
Exact Mass502.18
IUPAC Name[1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate
SMILESCCC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F6O6/c1-3-12(2)16(29)32-4-5-33-18(31)20(23,24)21(25,26)22(27,28)34-17(30)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,3-11H2,1-2H3
InChIKeyILQHVPZCWUTVLF-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
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 [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate?
The IUPAC name of [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate (CID 118906641) is [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate.
What is the SMILES notation for [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate?
The canonical SMILES for [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate is CCC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate?
The InChIKey is ILQHVPZCWUTVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F6O6/c1-3-12(2)16(29)32-4-5-33-18(31)20(23,24)21(25,26)22(27,28)34-17(30)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 [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate?
[1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate has a molecular weight of 502.45 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate is sourced from PubChem (CID 118906641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).