1-adamantyl adamantane-1-carboperoxoate

C21H30O3 — CID 10969590

IUPAC1-adamantyl adamantane-1-carboperoxoate
SMILESO=C(OOC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O3/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)23-24-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyDJQAEBFMDRBZIT-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.65
Rot. Bonds3

About 1-adamantyl adamantane-1-carboperoxoate

1-adamantyl adamantane-1-carboperoxoate (PubChem CID 10969590) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-adamantyl adamantane-1-carboperoxoate.

Molecular Properties

Compound Name1-adamantyl adamantane-1-carboperoxoate
PubChem CID10969590
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-adamantyl adamantane-1-carboperoxoate
SMILESO=C(OOC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O3/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)23-24-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyDJQAEBFMDRBZIT-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.65
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 adamantane-1-carboperoxoate?
The IUPAC name of 1-adamantyl adamantane-1-carboperoxoate (CID 10969590) is 1-adamantyl adamantane-1-carboperoxoate.
What is the SMILES notation for 1-adamantyl adamantane-1-carboperoxoate?
The canonical SMILES for 1-adamantyl adamantane-1-carboperoxoate is O=C(OOC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl adamantane-1-carboperoxoate?
The InChIKey is DJQAEBFMDRBZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)23-24-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2.
What are the key properties of 1-adamantyl adamantane-1-carboperoxoate?
1-adamantyl adamantane-1-carboperoxoate has a molecular weight of 330.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl adamantane-1-carboperoxoate is sourced from PubChem (CID 10969590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).