1-adamantyl 2,2-dimethylbutaneperoxoate

C16H26O3 — CID 88588849

IUPAC1-adamantyl 2,2-dimethylbutaneperoxoate
SMILESCCC(C)(C)C(=O)OOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O3/c1-4-15(2,3)14(17)18-19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,4-10H2,1-3H3
InChIKeyXGUGPCKCWQCQQH-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.87
Rot. Bonds4

About 1-adamantyl 2,2-dimethylbutaneperoxoate

1-adamantyl 2,2-dimethylbutaneperoxoate (PubChem CID 88588849) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-adamantyl 2,2-dimethylbutaneperoxoate.

Molecular Properties

Compound Name1-adamantyl 2,2-dimethylbutaneperoxoate
PubChem CID88588849
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-adamantyl 2,2-dimethylbutaneperoxoate
SMILESCCC(C)(C)C(=O)OOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O3/c1-4-15(2,3)14(17)18-19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,4-10H2,1-3H3
InChIKeyXGUGPCKCWQCQQH-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-dimethylbutaneperoxoate?
The IUPAC name of 1-adamantyl 2,2-dimethylbutaneperoxoate (CID 88588849) is 1-adamantyl 2,2-dimethylbutaneperoxoate.
What is the SMILES notation for 1-adamantyl 2,2-dimethylbutaneperoxoate?
The canonical SMILES for 1-adamantyl 2,2-dimethylbutaneperoxoate is CCC(C)(C)C(=O)OOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 2,2-dimethylbutaneperoxoate?
The InChIKey is XGUGPCKCWQCQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-15(2,3)14(17)18-19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-adamantyl 2,2-dimethylbutaneperoxoate?
1-adamantyl 2,2-dimethylbutaneperoxoate has a molecular weight of 266.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2-dimethylbutaneperoxoate is sourced from PubChem (CID 88588849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).