tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate

C14H28O6 — CID 87242524

IUPACtert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCOCCOCCOO
InChIInChI=1S/C14H28O6/c1-14(2,3)20-13(15)7-5-4-6-8-17-9-10-18-11-12-19-16/h16H,4-12H2,1-3H3
InChIKeyAPJYXNTYYBKMMU-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.41
Rot. Bonds12

About tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate

tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate (PubChem CID 87242524) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
PubChem CID87242524
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Nametert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCOCCOCCOO
InChIInChI=1S/C14H28O6/c1-14(2,3)20-13(15)7-5-4-6-8-17-9-10-18-11-12-19-16/h16H,4-12H2,1-3H3
InChIKeyAPJYXNTYYBKMMU-UHFFFAOYSA-N
XLogP2.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate
CID 140844516
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
CID 158408428
tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
CID 170192834
tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate?
The IUPAC name of tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate (CID 87242524) is tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate.
What is the SMILES notation for tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate?
The canonical SMILES for tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate is CC(C)(C)OC(=O)CCCCCOCCOCCOO.
What is the InChIKey of tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate?
The InChIKey is APJYXNTYYBKMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6/c1-14(2,3)20-13(15)7-5-4-6-8-17-9-10-18-11-12-19-16/h16H,4-12H2,1-3H3.
What are the key properties of tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate?
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate has a molecular weight of 292.37 g/mol, XLogP of 2.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate is sourced from PubChem (CID 87242524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).