2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate

C21H36O2 — CID 59657146

IUPAC2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
SMILESCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36O2/c1-6-8-20(5,23-18(22)19(3,4)7-2)21-12-15-9-16(13-21)11-17(10-15)14-21/h15-17H,6-14H2,1-5H3
InChIKeySTIJKPNSFUQHIL-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.74
Rot. Bonds6

About 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate

2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate (PubChem CID 59657146) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
PubChem CID59657146
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
SMILESCCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36O2/c1-6-8-20(5,23-18(22)19(3,4)7-2)21-12-15-9-16(13-21)11-17(10-15)14-21/h15-17H,6-14H2,1-5H3
InChIKeySTIJKPNSFUQHIL-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 123217123
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 129085447
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
CID 58927090
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 58291387
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate
CID 59503074
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate (CID 59657146) is 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate is CCCC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate?
The InChIKey is STIJKPNSFUQHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-6-8-20(5,23-18(22)19(3,4)7-2)21-12-15-9-16(13-21)11-17(10-15)14-21/h15-17H,6-14H2,1-5H3.
What are the key properties of 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate?
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate has a molecular weight of 320.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 59657146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).