[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate

C18H25F3O4 — CID 58079106

IUPAC[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C18H25F3O4/c1-4-15(2,3)13(22)24-16-6-11-5-12(7-16)9-17(8-11,10-16)25-14(23)18(19,20)21/h11-12H,4-10H2,1-3H3
InChIKeyBHEVKMNKTOOUMJ-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.16
Rot. Bonds4

About [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate

[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 58079106) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID58079106
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C18H25F3O4/c1-4-15(2,3)13(22)24-16-6-11-5-12(7-16)9-17(8-11,10-16)25-14(23)18(19,20)21/h11-12H,4-10H2,1-3H3
InChIKeyBHEVKMNKTOOUMJ-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diacetyloxyadamantane
CID 11807143
5,7-Dimethyladamantane-1,3-diyl dipropionate
CID 134691453
5,7-Dimethyladamantane-1,3-diyl dibutanoate
CID 134691490
5,7-Dimethyladamantane-1,3-diyl dipentanoate
CID 134691521
5,7-Dimethyladamantane-1,3-diyl dioctanoate
CID 134691606
5,7-Dimethyladamantane-1,3-diyl dinonanoate
CID 134691620
(3-Methyl-1-adamantyl) 2,2,2-trifluoroacetate
CID 14435654
2-(1-Adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 20756251
(3-Hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate
CID 20826507
(3-Hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20826508
[1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21020813
(3,5-Dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21020828

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate (CID 58079106) is [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)C(F)(F)F)(C3)C1)C2.
What is the InChIKey of [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is BHEVKMNKTOOUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4/c1-4-15(2,3)13(22)24-16-6-11-5-12(7-16)9-17(8-11,10-16)25-14(23)18(19,20)21/h11-12H,4-10H2,1-3H3.
What are the key properties of [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate?
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 362.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58079106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).