1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol

C12H26O4 — CID 57136034

IUPAC1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)COOCC(O)C(C)(C)C
InChIInChI=1S/C12H26O4/c1-11(2,3)9(13)7-15-16-8-10(14)12(4,5)6/h9-10,13-14H,7-8H2,1-6H3
InChIKeyQHSDHTYAVHZAHF-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.75
Rot. Bonds5

About 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol

1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol (PubChem CID 57136034) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol
PubChem CID57136034
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)COOCC(O)C(C)(C)C
InChIInChI=1S/C12H26O4/c1-11(2,3)9(13)7-15-16-8-10(14)12(4,5)6/h9-10,13-14H,7-8H2,1-6H3
InChIKeyQHSDHTYAVHZAHF-UHFFFAOYSA-N
XLogP1.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol (CID 57136034) is 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)COOCC(O)C(C)(C)C.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol?
The InChIKey is QHSDHTYAVHZAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4/c1-11(2,3)9(13)7-15-16-8-10(14)12(4,5)6/h9-10,13-14H,7-8H2,1-6H3.
What are the key properties of 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol?
1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol has a molecular weight of 234.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 57136034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).