[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

C17H23F3O4 — CID 58225930

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-9(17(18,19)20)15(22)23-8-14(21)24-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h9-13H,3-8H2,1-2H3
InChIKeyDNRPNPUJIYEJNH-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.49
Rot. Bonds4

About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225930) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225930
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-9(17(18,19)20)15(22)23-8-14(21)24-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h9-13H,3-8H2,1-2H3
InChIKeyDNRPNPUJIYEJNH-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((2-Methyladamantan-2-yl)oxy)acetic acid
CID 5312028
(2-Methyl-2-adamantyl) 3,3,3-trifluoropropanoate
CID 20826498
[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
(2-Methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58143105
[3-[(2-Methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 58143108
(2-Methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate
CID 58143117

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (CID 58225930) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is DNRPNPUJIYEJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-9(17(18,19)20)15(22)23-8-14(21)24-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h9-13H,3-8H2,1-2H3.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 348.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).