(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate

C23H46O8 — CID 87844016

IUPAC(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
SMILESCC(C)(C)CCCCCC(=O)OOOC(C)(C)C.CC(C)(C)OOOC(=O)C(C)(C)C
InChIInChI=1S/C14H28O4.C9H18O4/c1-13(2,3)11-9-7-8-10-12(15)16-18-17-14(4,5)6;1-8(2,3)7(10)11-13-12-9(4,5)6/h7-11H2,1-6H3;1-6H3
InChIKeyADRXPGZTCXOJSE-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.43
Rot. Bonds9

About (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate

(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate (PubChem CID 87844016) has the molecular formula C23H46O8 and a molecular weight of 450.61 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
PubChem CID87844016
Molecular FormulaC23H46O8
Molecular Weight450.61 g/mol
Exact Mass450.32
IUPAC Name(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
SMILESCC(C)(C)CCCCCC(=O)OOOC(C)(C)C.CC(C)(C)OOOC(=O)C(C)(C)C
InChIInChI=1S/C14H28O4.C9H18O4/c1-13(2,3)11-9-7-8-10-12(15)16-18-17-14(4,5)6;1-8(2,3)7(10)11-13-12-9(4,5)6/h7-11H2,1-6H3;1-6H3
InChIKeyADRXPGZTCXOJSE-UHFFFAOYSA-N
XLogP6.43
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
ditert-butyl dodecanediperoxoate
CID 56843822
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
CID 87560828
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
2-(7,7-dimethyloctanoyloxy)acetic acid
CID 159639986
methyl 6,6-dimethylheptanoate
CID 20777196
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
bromo 6,6-dimethylheptanoate
CID 174457902
CID 172713321
CID 172713321

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate?
The IUPAC name of (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate (CID 87844016) is (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate?
The canonical SMILES for (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate is CC(C)(C)CCCCCC(=O)OOOC(C)(C)C.CC(C)(C)OOOC(=O)C(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate?
The InChIKey is ADRXPGZTCXOJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4.C9H18O4/c1-13(2,3)11-9-7-8-10-12(15)16-18-17-14(4,5)6;1-8(2,3)7(10)11-13-12-9(4,5)6/h7-11H2,1-6H3;1-6H3.
What are the key properties of (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate?
(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate has a molecular weight of 450.61 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate is sourced from PubChem (CID 87844016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).