[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate

C26H36F2O5 — CID 58114701

IUPAC[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)C(C3)C2
InChIInChI=1S/C26H36F2O5/c1-24(19-6-14-3-15(8-19)9-20(24)7-14)32-21(29)13-31-22-17-4-16-5-18(22)12-26(10-16,11-17)33-23(30)25(2,27)28/h14-20,22H,3-13H2,1-2H3
InChIKeyLBAUEHVVNWXRLI-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.91
Rot. Bonds6

About [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate

[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate (PubChem CID 58114701) has the molecular formula C26H36F2O5 and a molecular weight of 466.57 g/mol. Its IUPAC name is [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
PubChem CID58114701
Molecular FormulaC26H36F2O5
Molecular Weight466.57 g/mol
Exact Mass466.25
IUPAC Name[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)C(C3)C2
InChIInChI=1S/C26H36F2O5/c1-24(19-6-14-3-15(8-19)9-20(24)7-14)32-21(29)13-31-22-17-4-16-5-18(22)12-26(10-16,11-17)33-23(30)25(2,27)28/h14-20,22H,3-13H2,1-2H3
InChIKeyLBAUEHVVNWXRLI-UHFFFAOYSA-N
XLogP4.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate (CID 58114701) is [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)C(C3)C2.
What is the InChIKey of [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The InChIKey is LBAUEHVVNWXRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O5/c1-24(19-6-14-3-15(8-19)9-20(24)7-14)32-21(29)13-31-22-17-4-16-5-18(22)12-26(10-16,11-17)33-23(30)25(2,27)28/h14-20,22H,3-13H2,1-2H3.
What are the key properties of [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate has a molecular weight of 466.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58114701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).