2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate

C8H18O5 — CID 159910135

IUPAC2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate
SMILESCC(C)(C)OO.CCCOC(=O)O
InChIInChI=1S/C4H8O3.C4H10O2/c1-2-3-7-4(5)6;1-4(2,3)6-5/h2-3H2,1H3,(H,5,6);5H,1-3H3
InChIKeyNXBUMWQIPIEAIE-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.37
Rot. Bonds2

About 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate

2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate (PubChem CID 159910135) has the molecular formula C8H18O5 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate.

Molecular Properties

Compound Name2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate
PubChem CID159910135
Molecular FormulaC8H18O5
Molecular Weight194.23 g/mol
Exact Mass194.12
IUPAC Name2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate
SMILESCC(C)(C)OO.CCCOC(=O)O
InChIInChI=1S/C4H8O3.C4H10O2/c1-2-3-7-4(5)6;1-4(2,3)6-5/h2-3H2,1H3,(H,5,6);5H,1-3H3
InChIKeyNXBUMWQIPIEAIE-UHFFFAOYSA-N
XLogP2.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
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 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate?
The IUPAC name of 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate (CID 159910135) is 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate.
What is the SMILES notation for 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate?
The canonical SMILES for 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate is CC(C)(C)OO.CCCOC(=O)O.
What is the InChIKey of 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate?
The InChIKey is NXBUMWQIPIEAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3.C4H10O2/c1-2-3-7-4(5)6;1-4(2,3)6-5/h2-3H2,1H3,(H,5,6);5H,1-3H3.
What are the key properties of 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate?
2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate has a molecular weight of 194.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate is sourced from PubChem (CID 159910135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).