tert-butyl ethaneperoxoate;hexane

C12H26O3 — CID 175444597

IUPACtert-butyl ethaneperoxoate;hexane
SMILESCC(=O)OOC(C)(C)C.CCCCCC
InChIInChI=1S/C6H12O3.C6H14/c1-5(7)8-9-6(2,3)4;1-3-5-6-4-2/h1-4H3;3-6H2,1-2H3
InChIKeyXNRRWKQZEOIHDS-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl ethaneperoxoate;hexane

tert-butyl ethaneperoxoate;hexane (PubChem CID 175444597) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is tert-butyl ethaneperoxoate;hexane.

Molecular Properties

Compound Nametert-butyl ethaneperoxoate;hexane
PubChem CID175444597
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Nametert-butyl ethaneperoxoate;hexane
SMILESCC(=O)OOC(C)(C)C.CCCCCC
InChIInChI=1S/C6H12O3.C6H14/c1-5(7)8-9-6(2,3)4;1-3-5-6-4-2/h1-4H3;3-6H2,1-2H3
InChIKeyXNRRWKQZEOIHDS-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tert-butyl ethaneperoxoate;2-ethylhexanoic acid
CID 175726450
tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181
ditert-butyl 2-methyl-2-pentylpropanediperoxoate
CID 101280574
hexane;2-methoxy-2-methylpropane;propan-2-one
CID 88654255
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
ethaneperoxoic acid;octane
CID 87879495
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate
CID 87694854
tert-butylperoxy octyl carbonate
CID 162720099
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120

Frequently Asked Questions

What is the IUPAC name of tert-butyl ethaneperoxoate;hexane?
The IUPAC name of tert-butyl ethaneperoxoate;hexane (CID 175444597) is tert-butyl ethaneperoxoate;hexane.
What is the SMILES notation for tert-butyl ethaneperoxoate;hexane?
The canonical SMILES for tert-butyl ethaneperoxoate;hexane is CC(=O)OOC(C)(C)C.CCCCCC.
What is the InChIKey of tert-butyl ethaneperoxoate;hexane?
The InChIKey is XNRRWKQZEOIHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C6H14/c1-5(7)8-9-6(2,3)4;1-3-5-6-4-2/h1-4H3;3-6H2,1-2H3.
What are the key properties of tert-butyl ethaneperoxoate;hexane?
tert-butyl ethaneperoxoate;hexane has a molecular weight of 218.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl ethaneperoxoate;hexane is sourced from PubChem (CID 175444597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).