[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

C16H22F2O4 — CID 58225790

IUPAC[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H22F2O4/c1-2-16(22-13(19)8-21-15(20)14(17)18)11-4-9-3-10(6-11)7-12(16)5-9/h9-12,14H,2-8H2,1H3
InChIKeyMUHPKFLUMYXXCQ-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.94
Rot. Bonds5

About [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (PubChem CID 58225790) has the molecular formula C16H22F2O4 and a molecular weight of 316.34 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
PubChem CID58225790
Molecular FormulaC16H22F2O4
Molecular Weight316.34 g/mol
Exact Mass316.15
IUPAC Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H22F2O4/c1-2-16(22-13(19)8-21-15(20)14(17)18)11-4-9-3-10(6-11)7-12(16)5-9/h9-12,14H,2-8H2,1H3
InChIKeyMUHPKFLUMYXXCQ-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (CID 58225790) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is CCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The InChIKey is MUHPKFLUMYXXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O4/c1-2-16(22-13(19)8-21-15(20)14(17)18)11-4-9-3-10(6-11)7-12(16)5-9/h9-12,14H,2-8H2,1H3.
What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate has a molecular weight of 316.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is sourced from PubChem (CID 58225790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).