2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate

C21H42O6 — CID 175704891

IUPAC2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate
SMILESCC(C)(C)C(C(=O)OO)C(C)(C)C.CC(C)(C)CCC(=O)OOC(C)(C)C
InChIInChI=1S/C11H22O3.C10H20O3/c1-10(2,3)8-7-9(12)13-14-11(4,5)6;1-9(2,3)7(8(11)13-12)10(4,5)6/h7-8H2,1-6H3;7,12H,1-6H3
InChIKeyPYMWMUHFFBBDEZ-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.80
Rot. Bonds4

About 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate

2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate (PubChem CID 175704891) has the molecular formula C21H42O6 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate.

Molecular Properties

Compound Name2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate
PubChem CID175704891
Molecular FormulaC21H42O6
Molecular Weight390.56 g/mol
Exact Mass390.30
IUPAC Name2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate
SMILESCC(C)(C)C(C(=O)OO)C(C)(C)C.CC(C)(C)CCC(=O)OOC(C)(C)C
InChIInChI=1S/C11H22O3.C10H20O3/c1-10(2,3)8-7-9(12)13-14-11(4,5)6;1-9(2,3)7(8(11)13-12)10(4,5)6/h7-8H2,1-6H3;7,12H,1-6H3
InChIKeyPYMWMUHFFBBDEZ-UHFFFAOYSA-N
XLogP5.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 172713321
CID 172713321
ditert-butyl dodecanediperoxoate
CID 56843822
CID 102504772
CID 102504772
tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
CID 71357143
tert-butyl 3-carbonochloridoyloxypropaneperoxoate
CID 20559661
ditert-butyl 2-methylheptanediperoxoate
CID 101280560
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate
CID 123325340
tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid
CID 160505791
acetyl 4,4-dimethylpentanoate
CID 141030894
tert-butyl 2-methoxyethaneperoxoate
CID 22323612

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate?
The IUPAC name of 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate (CID 175704891) is 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate.
What is the SMILES notation for 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate?
The canonical SMILES for 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate is CC(C)(C)C(C(=O)OO)C(C)(C)C.CC(C)(C)CCC(=O)OOC(C)(C)C.
What is the InChIKey of 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate?
The InChIKey is PYMWMUHFFBBDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3.C10H20O3/c1-10(2,3)8-7-9(12)13-14-11(4,5)6;1-9(2,3)7(8(11)13-12)10(4,5)6/h7-8H2,1-6H3;7,12H,1-6H3.
What are the key properties of 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate?
2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate has a molecular weight of 390.56 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,3-dimethylbutaneperoxoic acid;tert-butyl 4,4-dimethylpentaneperoxoate is sourced from PubChem (CID 175704891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).