1-tert-butylperoxy-2-ethylhexan-1-olate

C12H25O3- — CID 18926739

IUPAC1-tert-butylperoxy-2-ethylhexan-1-olate
SMILESCCCCC(CC)C([O-])OOC(C)(C)C
InChIInChI=1S/C12H25O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10-11H,6-9H2,1-5H3/q-1
InChIKeyHEQYDBFRMBASGZ-UHFFFAOYSA-N
MW217.33 g/mol
LogP2.64
Rot. Bonds7

About 1-tert-butylperoxy-2-ethylhexan-1-olate

1-tert-butylperoxy-2-ethylhexan-1-olate (PubChem CID 18926739) has the molecular formula C12H25O3- and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-tert-butylperoxy-2-ethylhexan-1-olate.

Molecular Properties

Compound Name1-tert-butylperoxy-2-ethylhexan-1-olate
PubChem CID18926739
Molecular FormulaC12H25O3-
Molecular Weight217.33 g/mol
Exact Mass217.18
IUPAC Name1-tert-butylperoxy-2-ethylhexan-1-olate
SMILESCCCCC(CC)C([O-])OOC(C)(C)C
InChIInChI=1S/C12H25O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10-11H,6-9H2,1-5H3/q-1
InChIKeyHEQYDBFRMBASGZ-UHFFFAOYSA-N
XLogP2.64
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1,1-bis(tert-butylperoxy)-2-methylhexane
CID 22184035
3-(1-tert-butylperoxyethyl)heptanoic acid
CID 175380772
4,5-diethylnonane
CID 21188862
1,1-bis(tert-butylperoxy)-2-methylheptane
CID 139620799
bis(2-butyl-3-tert-butylperoxydecyl) carbonate
CID 177369720
3-(dibromomethyl)heptane
CID 87164380
5,6-diethyldodecane
CID 90761715
5-ethyl-3,3,4-trimethylnonane
CID 57492068
tetrakis(nonan-5-olate);tin(4+)
CID 160574109
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
ethane;(3R)-3-ethyl-2-methylheptane
CID 166461427
5-butyl-6-ethyldodecane
CID 529932

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxy-2-ethylhexan-1-olate?
The IUPAC name of 1-tert-butylperoxy-2-ethylhexan-1-olate (CID 18926739) is 1-tert-butylperoxy-2-ethylhexan-1-olate.
What is the SMILES notation for 1-tert-butylperoxy-2-ethylhexan-1-olate?
The canonical SMILES for 1-tert-butylperoxy-2-ethylhexan-1-olate is CCCCC(CC)C([O-])OOC(C)(C)C.
What is the InChIKey of 1-tert-butylperoxy-2-ethylhexan-1-olate?
The InChIKey is HEQYDBFRMBASGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10-11H,6-9H2,1-5H3/q-1.
What are the key properties of 1-tert-butylperoxy-2-ethylhexan-1-olate?
1-tert-butylperoxy-2-ethylhexan-1-olate has a molecular weight of 217.33 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-2-ethylhexan-1-olate is sourced from PubChem (CID 18926739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).