1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane

C16H28O2 — CID 20771626

IUPAC1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane
SMILESCCC(C)(C)C(OO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O2/c1-4-15(2,3)14(18-17)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14,17H,4-10H2,1-3H3
InChIKeyNHUZBVYLDQSVAS-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.50
Rot. Bonds4

About 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane

1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane (PubChem CID 20771626) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane.

Molecular Properties

Compound Name1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane
PubChem CID20771626
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane
SMILESCCC(C)(C)C(OO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28O2/c1-4-15(2,3)14(18-17)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14,17H,4-10H2,1-3H3
InChIKeyNHUZBVYLDQSVAS-UHFFFAOYSA-N
XLogP4.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-hydroperoxy-2,2-dimethylbutyl)adamantane?
The IUPAC name of 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane (CID 20771626) is 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane.
What is the SMILES notation for 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane?
The canonical SMILES for 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane is CCC(C)(C)C(OO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane?
The InChIKey is NHUZBVYLDQSVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-15(2,3)14(18-17)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14,17H,4-10H2,1-3H3.
What are the key properties of 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane?
1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane has a molecular weight of 252.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroperoxy-2,2-dimethylbutyl)adamantane is sourced from PubChem (CID 20771626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).