[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate

C17H24F2O4 — CID 58225755

IUPAC[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate
SMILESCCCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O4/c1-2-3-17(23-14(20)9-22-16(21)15(18)19)12-5-10-4-11(7-12)8-13(17)6-10/h10-13,15H,2-9H2,1H3
InChIKeyOZTCBGQQGXZSPJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.33
Rot. Bonds6

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

[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate (PubChem CID 58225755) has the molecular formula C17H24F2O4 and a molecular weight of 330.37 g/mol. Its IUPAC name is [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate
PubChem CID58225755
Molecular FormulaC17H24F2O4
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate
SMILESCCCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O4/c1-2-3-17(23-14(20)9-22-16(21)15(18)19)12-5-10-4-11(7-12)8-13(17)6-10/h10-13,15H,2-9H2,1H3
InChIKeyOZTCBGQQGXZSPJ-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((2-Methyladamantan-2-yl)oxy)acetic acid
CID 5312028
2-Methyladamantan-2-yl trifluoroacetate
CID 10635191
[1-[(2-Butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57752209
(2-Methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 57806688
[2-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate
CID 58105918
[2-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58105948
[3-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58114696
[4-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58114701
[6-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate
CID 58114705
[3-[(2-Methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 58143108
(2-Methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate
CID 58143133
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225740

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate?
The IUPAC name of [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate (CID 58225755) is [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate is CCCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate?
The InChIKey is OZTCBGQQGXZSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O4/c1-2-3-17(23-14(20)9-22-16(21)15(18)19)12-5-10-4-11(7-12)8-13(17)6-10/h10-13,15H,2-9H2,1H3.
What are the key properties of [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate?
[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate has a molecular weight of 330.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate is sourced from PubChem (CID 58225755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).