(2-tert-butylperoxyphenyl) hydrogen carbonate

C11H14O5 — CID 23046612

IUPAC(2-tert-butylperoxyphenyl) hydrogen carbonate
SMILESCC(C)(C)OOc1ccccc1OC(=O)O
InChIInChI=1S/C11H14O5/c1-11(2,3)16-15-9-7-5-4-6-8(9)14-10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyVXVADXDVSHPLMZ-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.85
Rot. Bonds3

About (2-tert-butylperoxyphenyl) hydrogen carbonate

(2-tert-butylperoxyphenyl) hydrogen carbonate (PubChem CID 23046612) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2-tert-butylperoxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-tert-butylperoxyphenyl) hydrogen carbonate
PubChem CID23046612
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2-tert-butylperoxyphenyl) hydrogen carbonate
SMILESCC(C)(C)OOc1ccccc1OC(=O)O
InChIInChI=1S/C11H14O5/c1-11(2,3)16-15-9-7-5-4-6-8(9)14-10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyVXVADXDVSHPLMZ-UHFFFAOYSA-N
XLogP2.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.85
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2-tert-butylperoxy-3-methylphenyl) benzoate
CID 87432584
CID 173408230
CID 173408230
[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate
CID 151172342
3-tert-butylperoxy-2-methylbenzenecarboperoxoic acid
CID 118524170
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
2-carboxyoxybenzenesulfonic acid
CID 18950115
(2-sulfooxyphenyl) hydrogen carbonate
CID 70118698
[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate
CID 18407704
[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate
CID 70395721
[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate
CID 150186373
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
(2-carbamoylphenyl) hydrogen carbonate
CID 91199327

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylperoxyphenyl) hydrogen carbonate?
The IUPAC name of (2-tert-butylperoxyphenyl) hydrogen carbonate (CID 23046612) is (2-tert-butylperoxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2-tert-butylperoxyphenyl) hydrogen carbonate?
The canonical SMILES for (2-tert-butylperoxyphenyl) hydrogen carbonate is CC(C)(C)OOc1ccccc1OC(=O)O.
What is the InChIKey of (2-tert-butylperoxyphenyl) hydrogen carbonate?
The InChIKey is VXVADXDVSHPLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2,3)16-15-9-7-5-4-6-8(9)14-10(12)13/h4-7H,1-3H3,(H,12,13).
What are the key properties of (2-tert-butylperoxyphenyl) hydrogen carbonate?
(2-tert-butylperoxyphenyl) hydrogen carbonate has a molecular weight of 226.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylperoxyphenyl) hydrogen carbonate is sourced from PubChem (CID 23046612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).