1-tert-butylperoxyethyl nonanoate

C15H30O4 — CID 13348156

IUPAC1-tert-butylperoxyethyl nonanoate
SMILESCCCCCCCCC(=O)OC(C)OOC(C)(C)C
InChIInChI=1S/C15H30O4/c1-6-7-8-9-10-11-12-14(16)17-13(2)18-19-15(3,4)5/h13H,6-12H2,1-5H3
InChIKeyQKZOGKYJKRDQNU-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.37
Rot. Bonds10

About 1-tert-butylperoxyethyl nonanoate

1-tert-butylperoxyethyl nonanoate (PubChem CID 13348156) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-tert-butylperoxyethyl nonanoate.

Molecular Properties

Compound Name1-tert-butylperoxyethyl nonanoate
PubChem CID13348156
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name1-tert-butylperoxyethyl nonanoate
SMILESCCCCCCCCC(=O)OC(C)OOC(C)(C)C
InChIInChI=1S/C15H30O4/c1-6-7-8-9-10-11-12-14(16)17-13(2)18-19-15(3,4)5/h13H,6-12H2,1-5H3
InChIKeyQKZOGKYJKRDQNU-UHFFFAOYSA-N
XLogP4.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-tert-butylperoxyethyl nonanoate?
The IUPAC name of 1-tert-butylperoxyethyl nonanoate (CID 13348156) is 1-tert-butylperoxyethyl nonanoate.
What is the SMILES notation for 1-tert-butylperoxyethyl nonanoate?
The canonical SMILES for 1-tert-butylperoxyethyl nonanoate is CCCCCCCCC(=O)OC(C)OOC(C)(C)C.
What is the InChIKey of 1-tert-butylperoxyethyl nonanoate?
The InChIKey is QKZOGKYJKRDQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-6-7-8-9-10-11-12-14(16)17-13(2)18-19-15(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of 1-tert-butylperoxyethyl nonanoate?
1-tert-butylperoxyethyl nonanoate has a molecular weight of 274.40 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxyethyl nonanoate is sourced from PubChem (CID 13348156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).