1-tert-butylperoxyethenyl hydrogen carbonate

C7H12O5 — CID 88711954

IUPAC1-tert-butylperoxyethenyl hydrogen carbonate
SMILESC=C(OOC(C)(C)C)OC(=O)O
InChIInChI=1S/C7H12O5/c1-5(10-6(8)9)11-12-7(2,3)4/h1H2,2-4H3,(H,8,9)
InChIKeyXQRKTCPWLHJBTC-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.90
Rot. Bonds3

About 1-tert-butylperoxyethenyl hydrogen carbonate

1-tert-butylperoxyethenyl hydrogen carbonate (PubChem CID 88711954) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-tert-butylperoxyethenyl hydrogen carbonate.

Molecular Properties

Compound Name1-tert-butylperoxyethenyl hydrogen carbonate
PubChem CID88711954
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name1-tert-butylperoxyethenyl hydrogen carbonate
SMILESC=C(OOC(C)(C)C)OC(=O)O
InChIInChI=1S/C7H12O5/c1-5(10-6(8)9)11-12-7(2,3)4/h1H2,2-4H3,(H,8,9)
InChIKeyXQRKTCPWLHJBTC-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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Related Compounds

tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
tert-butylperoxy hydrogen carbonate;prop-1-ene
CID 175150444
tert-butyl 2-methoxyethaneperoxoate
CID 22323612
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
ditert-butyl (Z)-but-2-enediperoxoate
CID 14454683
2-tert-butylperoxy-3-ethylbut-2-enedioic acid
CID 54159207
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181
tert-butyl 2-methylpropaneperoxoate
CID 160633746
2-[(2-methylpropan-2-yl)oxyperoxy]-2-oxoacetic acid
CID 22461779
dicarboxy carbonate
CID 18671322

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxyethenyl hydrogen carbonate?
The IUPAC name of 1-tert-butylperoxyethenyl hydrogen carbonate (CID 88711954) is 1-tert-butylperoxyethenyl hydrogen carbonate.
What is the SMILES notation for 1-tert-butylperoxyethenyl hydrogen carbonate?
The canonical SMILES for 1-tert-butylperoxyethenyl hydrogen carbonate is C=C(OOC(C)(C)C)OC(=O)O.
What is the InChIKey of 1-tert-butylperoxyethenyl hydrogen carbonate?
The InChIKey is XQRKTCPWLHJBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-5(10-6(8)9)11-12-7(2,3)4/h1H2,2-4H3,(H,8,9).
What are the key properties of 1-tert-butylperoxyethenyl hydrogen carbonate?
1-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 1-tert-butylperoxyethenyl hydrogen carbonate is sourced from PubChem (CID 88711954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).