2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate

C18H36O8 — CID 87694854

IUPAC2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate
SMILESCC(=O)OOOC(C)(C)C.CCCCC(CC)(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24O4.C6H12O4/c1-6-8-9-12(7-2,10(13)14)16-15-11(3,4)5;1-5(7)8-10-9-6(2,3)4/h6-9H2,1-5H3,(H,13,14);1-4H3
InChIKeySZTFEXIMUWMGMA-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.37
Rot. Bonds9

About 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate

2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate (PubChem CID 87694854) has the molecular formula C18H36O8 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate.

Molecular Properties

Compound Name2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate
PubChem CID87694854
Molecular FormulaC18H36O8
Molecular Weight380.48 g/mol
Exact Mass380.24
IUPAC Name2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate
SMILESCC(=O)OOOC(C)(C)C.CCCCC(CC)(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24O4.C6H12O4/c1-6-8-9-12(7-2,10(13)14)16-15-11(3,4)5;1-5(7)8-10-9-6(2,3)4/h6-9H2,1-5H3,(H,13,14);1-4H3
InChIKeySZTFEXIMUWMGMA-UHFFFAOYSA-N
XLogP4.37
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid
CID 175724592
2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
CID 87764068
2-ethyl-2-methylperoxyhexanoic acid
CID 175904279
tert-butyl ethaneperoxoate;hexane
CID 175444597
2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid
CID 141153642
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080
2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid
CID 150805763
2-[(2-methylpropan-2-yl)oxy]-2-propylpentanoic acid
CID 114989189
tert-butyl ethaneperoxoate;2-ethylhexanoic acid
CID 175726450
2-acetyloxy-2-propyloctanoic acid
CID 175290994
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
ditert-butyl 2-methyl-2-pentylpropanediperoxoate
CID 101280574

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate?
The IUPAC name of 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate (CID 87694854) is 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate.
What is the SMILES notation for 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate?
The canonical SMILES for 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate is CC(=O)OOOC(C)(C)C.CCCCC(CC)(OOC(C)(C)C)C(=O)O.
What is the InChIKey of 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate?
The InChIKey is SZTFEXIMUWMGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4.C6H12O4/c1-6-8-9-12(7-2,10(13)14)16-15-11(3,4)5;1-5(7)8-10-9-6(2,3)4/h6-9H2,1-5H3,(H,13,14);1-4H3.
What are the key properties of 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate?
2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate has a molecular weight of 380.48 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate is sourced from PubChem (CID 87694854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).