[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate

C22H36O5 — CID 71176494

IUPAC[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)C(O)(CC(=O)OC(C)(C)C)C(C3)C2
InChIInChI=1S/C22H36O5/c1-7-20(5,6)18(24)27-21-10-14-8-15(11-21)22(25,16(9-14)12-21)13-17(23)26-19(2,3)4/h14-16,25H,7-13H2,1-6H3
InChIKeySTKCHYXOBTUMCF-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.01
Rot. Bonds5

About [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate

[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 71176494) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID71176494
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)C(O)(CC(=O)OC(C)(C)C)C(C3)C2
InChIInChI=1S/C22H36O5/c1-7-20(5,6)18(24)27-21-10-14-8-15(11-21)22(25,16(9-14)12-21)13-17(23)26-19(2,3)4/h14-16,25H,7-13H2,1-6H3
InChIKeySTKCHYXOBTUMCF-UHFFFAOYSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
CID 159024762
[3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 159493361
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
CID 159547180
[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 118262051

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate (CID 71176494) is [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(C1)C(O)(CC(=O)OC(C)(C)C)C(C3)C2.
What is the InChIKey of [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is STKCHYXOBTUMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-7-20(5,6)18(24)27-21-10-14-8-15(11-21)22(25,16(9-14)12-21)13-17(23)26-19(2,3)4/h14-16,25H,7-13H2,1-6H3.
What are the key properties of [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate?
[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 380.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 71176494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).