[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate

C22H38O3 — CID 70370799

IUPAC[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)OCC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2
InChIInChI=1S/C22H38O3/c1-7-19(3,4)18(23)25-22-12-16-9-17(13-22)11-21(10-16,14-22)15-24-20(5,6)8-2/h16-17H,7-15H2,1-6H3
InChIKeyHAULIIYMLJVHEV-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.51
Rot. Bonds7

About [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate

[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 70370799) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID70370799
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)OCC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2
InChIInChI=1S/C22H38O3/c1-7-19(3,4)18(23)25-22-12-16-9-17(13-22)11-21(10-16,14-22)15-24-20(5,6)8-2/h16-17H,7-15H2,1-6H3
InChIKeyHAULIIYMLJVHEV-UHFFFAOYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
CID 159284713
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate (CID 70370799) is [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)OCC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.
What is the InChIKey of [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is HAULIIYMLJVHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-7-19(3,4)18(23)25-22-12-16-9-17(13-22)11-21(10-16,14-22)15-24-20(5,6)8-2/h16-17H,7-15H2,1-6H3.
What are the key properties of [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate?
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 350.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 70370799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).