tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate

C14H26O7 — CID 71357143

IUPACtert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
SMILESCC(C)(C)OOC(=O)CCOCCC(=O)OOC(C)(C)C
InChIInChI=1S/C14H26O7/c1-13(2,3)20-18-11(15)7-9-17-10-8-12(16)19-21-14(4,5)6/h7-10H2,1-6H3
InChIKeySRVVJJDMYVBPMP-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.33
Rot. Bonds8

About tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate

tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate (PubChem CID 71357143) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate.

Molecular Properties

Compound Nametert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
PubChem CID71357143
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Nametert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
SMILESCC(C)(C)OOC(=O)CCOCCC(=O)OOC(C)(C)C
InChIInChI=1S/C14H26O7/c1-13(2,3)20-18-11(15)7-9-17-10-8-12(16)19-21-14(4,5)6/h7-10H2,1-6H3
InChIKeySRVVJJDMYVBPMP-UHFFFAOYSA-N
XLogP2.33
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate?
The IUPAC name of tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate (CID 71357143) is tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate.
What is the SMILES notation for tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate?
The canonical SMILES for tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate is CC(C)(C)OOC(=O)CCOCCC(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate?
The InChIKey is SRVVJJDMYVBPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7/c1-13(2,3)20-18-11(15)7-9-17-10-8-12(16)19-21-14(4,5)6/h7-10H2,1-6H3.
What are the key properties of tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate?
tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate has a molecular weight of 306.36 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate is sourced from PubChem (CID 71357143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).