2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane

C19H34O2 — CID 161035122

IUPAC2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane
SMILESCCC(C)(C)C(OO)C1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H34O2/c1-6-18(4,5)17(21-20)19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13/h12-17,20H,6-11H2,1-5H3
InChIKeyJJIVHRBOBDCKHK-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.38
Rot. Bonds5

About 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane

2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane (PubChem CID 161035122) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane.

Molecular Properties

Compound Name2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane
PubChem CID161035122
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane
SMILESCCC(C)(C)C(OO)C1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H34O2/c1-6-18(4,5)17(21-20)19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13/h12-17,20H,6-11H2,1-5H3
InChIKeyJJIVHRBOBDCKHK-UHFFFAOYSA-N
XLogP5.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.38
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'}

Analyze 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane?
The IUPAC name of 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane (CID 161035122) is 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane.
What is the SMILES notation for 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane?
The canonical SMILES for 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane is CCC(C)(C)C(OO)C1(C(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane?
The InChIKey is JJIVHRBOBDCKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-6-18(4,5)17(21-20)19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13/h12-17,20H,6-11H2,1-5H3.
What are the key properties of 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane?
2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane has a molecular weight of 294.48 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroperoxy-2,2-dimethylbutyl)-2-propan-2-yladamantane is sourced from PubChem (CID 161035122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).