2-tert-butylperoxyethenyl hydrogen carbonate

C7H12O5 — CID 150031597

IUPAC2-tert-butylperoxyethenyl hydrogen carbonate
SMILESCC(C)(C)OOC=COC(=O)O
InChIInChI=1S/C7H12O5/c1-7(2,3)12-11-5-4-10-6(8)9/h4-5H,1-3H3,(H,8,9)
InChIKeyDHJNDEIEPKPSQW-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.90
Rot. Bonds3

About 2-tert-butylperoxyethenyl hydrogen carbonate

2-tert-butylperoxyethenyl hydrogen carbonate (PubChem CID 150031597) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-tert-butylperoxyethenyl hydrogen carbonate.

Molecular Properties

Compound Name2-tert-butylperoxyethenyl hydrogen carbonate
PubChem CID150031597
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name2-tert-butylperoxyethenyl hydrogen carbonate
SMILESCC(C)(C)OOC=COC(=O)O
InChIInChI=1S/C7H12O5/c1-7(2,3)12-11-5-4-10-6(8)9/h4-5H,1-3H3,(H,8,9)
InChIKeyDHJNDEIEPKPSQW-UHFFFAOYSA-N
XLogP1.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 2-tert-butylperoxyethenyl hydrogen carbonate?
The IUPAC name of 2-tert-butylperoxyethenyl hydrogen carbonate (CID 150031597) is 2-tert-butylperoxyethenyl hydrogen carbonate.
What is the SMILES notation for 2-tert-butylperoxyethenyl hydrogen carbonate?
The canonical SMILES for 2-tert-butylperoxyethenyl hydrogen carbonate is CC(C)(C)OOC=COC(=O)O.
What is the InChIKey of 2-tert-butylperoxyethenyl hydrogen carbonate?
The InChIKey is DHJNDEIEPKPSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-7(2,3)12-11-5-4-10-6(8)9/h4-5H,1-3H3,(H,8,9).
What are the key properties of 2-tert-butylperoxyethenyl hydrogen carbonate?
2-tert-butylperoxyethenyl hydrogen carbonate has a molecular weight of 176.17 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxyethenyl hydrogen carbonate is sourced from PubChem (CID 150031597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).