(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate

C13H26O4 — CID 141059221

IUPAC(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
SMILESCC(C)(C)CCCCC(=O)OOOC(C)(C)C
InChIInChI=1S/C13H26O4/c1-12(2,3)10-8-7-9-11(14)15-17-16-13(4,5)6/h7-10H2,1-6H3
InChIKeyIMPWIRNMTSMUQI-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.80
Rot. Bonds6

About (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate

(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate (PubChem CID 141059221) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
PubChem CID141059221
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
SMILESCC(C)(C)CCCCC(=O)OOOC(C)(C)C
InChIInChI=1S/C13H26O4/c1-12(2,3)10-8-7-9-11(14)15-17-16-13(4,5)6/h7-10H2,1-6H3
InChIKeyIMPWIRNMTSMUQI-UHFFFAOYSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
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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Related Compounds

(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
CID 87844016
ditert-butyl dodecanediperoxoate
CID 56843822
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
methyl 6,6-dimethylheptanoate
CID 20777196
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
CID 87560828
CID 172713321
CID 172713321
bromo 6,6-dimethylheptanoate
CID 174457902
CID 162111833
CID 162111833
amino 7,7-dimethyloctanoate
CID 156697995
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
[9,9-dimethyldecanoyloxy(dimethyl)stannyl] 9,9-dimethyldecanoate
CID 140559199

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate?
The IUPAC name of (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate (CID 141059221) is (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate?
The canonical SMILES for (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate is CC(C)(C)CCCCC(=O)OOOC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate?
The InChIKey is IMPWIRNMTSMUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-12(2,3)10-8-7-9-11(14)15-17-16-13(4,5)6/h7-10H2,1-6H3.
What are the key properties of (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate?
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate has a molecular weight of 246.35 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate is sourced from PubChem (CID 141059221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).