(4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate

C11H22O5 — CID 22360480

IUPAC(4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate
SMILESCC(CC(C)(C)OOC(C)(C)C)OC(=O)O
InChIInChI=1S/C11H22O5/c1-8(14-9(12)13)7-11(5,6)16-15-10(2,3)4/h8H,7H2,1-6H3,(H,12,13)
InChIKeyWPXLSICRBPNKEI-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.98
Rot. Bonds5

About (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate

(4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate (PubChem CID 22360480) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate
PubChem CID22360480
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name(4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate
SMILESCC(CC(C)(C)OOC(C)(C)C)OC(=O)O
InChIInChI=1S/C11H22O5/c1-8(14-9(12)13)7-11(5,6)16-15-10(2,3)4/h8H,7H2,1-6H3,(H,12,13)
InChIKeyWPXLSICRBPNKEI-UHFFFAOYSA-N
XLogP2.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate?
The IUPAC name of (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate (CID 22360480) is (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate.
What is the SMILES notation for (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate?
The canonical SMILES for (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate is CC(CC(C)(C)OOC(C)(C)C)OC(=O)O.
What is the InChIKey of (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate?
The InChIKey is WPXLSICRBPNKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5/c1-8(14-9(12)13)7-11(5,6)16-15-10(2,3)4/h8H,7H2,1-6H3,(H,12,13).
What are the key properties of (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate?
(4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate has a molecular weight of 234.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylperoxy-4-methylpentan-2-yl) hydrogen carbonate is sourced from PubChem (CID 22360480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).