tert-butyl 3,3,5-trimethylhexaneperoxoate

C13H26O3 — CID 18963177

IUPACtert-butyl 3,3,5-trimethylhexaneperoxoate
SMILESCC(C)CC(C)(C)CC(=O)OOC(C)(C)C
InChIInChI=1S/C13H26O3/c1-10(2)8-13(6,7)9-11(14)15-16-12(3,4)5/h10H,8-9H2,1-7H3
InChIKeyGANMIDZRIBYWGY-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 3,3,5-trimethylhexaneperoxoate

tert-butyl 3,3,5-trimethylhexaneperoxoate (PubChem CID 18963177) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is tert-butyl 3,3,5-trimethylhexaneperoxoate.

Molecular Properties

Compound Nametert-butyl 3,3,5-trimethylhexaneperoxoate
PubChem CID18963177
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Nametert-butyl 3,3,5-trimethylhexaneperoxoate
SMILESCC(C)CC(C)(C)CC(=O)OOC(C)(C)C
InChIInChI=1S/C13H26O3/c1-10(2)8-13(6,7)9-11(14)15-16-12(3,4)5/h10H,8-9H2,1-7H3
InChIKeyGANMIDZRIBYWGY-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[2,5-dimethyl-5-(3,3,5-trimethylhexanoylperoxy)hexan-2-yl] 3,3,5-trimethylhexaneperoxoate
CID 162512300
CID 102504772
CID 102504772
(2-tert-butylperoxy-2-oxoethyl)phosphonic acid
CID 71396047
4,4,6-trimethyl-2-oxoheptanoyl chloride
CID 88803319
ditert-butyl dodecanediperoxoate
CID 56843822
tert-butyl 2-methoxyethaneperoxoate
CID 22323612
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl 2-methylpropaneperoxoate
CID 160633746
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane
CID 22735014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,5-trimethylhexaneperoxoate?
The IUPAC name of tert-butyl 3,3,5-trimethylhexaneperoxoate (CID 18963177) is tert-butyl 3,3,5-trimethylhexaneperoxoate.
What is the SMILES notation for tert-butyl 3,3,5-trimethylhexaneperoxoate?
The canonical SMILES for tert-butyl 3,3,5-trimethylhexaneperoxoate is CC(C)CC(C)(C)CC(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl 3,3,5-trimethylhexaneperoxoate?
The InChIKey is GANMIDZRIBYWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-10(2)8-13(6,7)9-11(14)15-16-12(3,4)5/h10H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3,3,5-trimethylhexaneperoxoate?
tert-butyl 3,3,5-trimethylhexaneperoxoate has a molecular weight of 230.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,5-trimethylhexaneperoxoate is sourced from PubChem (CID 18963177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).