tert-butylperoxy hydrogen carbonate;prop-1-ene

C8H16O5 — CID 175150444

IUPACtert-butylperoxy hydrogen carbonate;prop-1-ene
SMILESC=CC.CC(C)(C)OOOC(=O)O
InChIInChI=1S/C5H10O5.C3H6/c1-5(2,3)9-10-8-4(6)7;1-3-2/h1-3H3,(H,6,7);3H,1H2,2H3
InChIKeyCKNYYFSZCNGQJW-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.54
Rot. Bonds2

About tert-butylperoxy hydrogen carbonate;prop-1-ene

tert-butylperoxy hydrogen carbonate;prop-1-ene (PubChem CID 175150444) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is tert-butylperoxy hydrogen carbonate;prop-1-ene.

Molecular Properties

Compound Nametert-butylperoxy hydrogen carbonate;prop-1-ene
PubChem CID175150444
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Nametert-butylperoxy hydrogen carbonate;prop-1-ene
SMILESC=CC.CC(C)(C)OOOC(=O)O
InChIInChI=1S/C5H10O5.C3H6/c1-5(2,3)9-10-8-4(6)7;1-3-2/h1-3H3,(H,6,7);3H,1H2,2H3
InChIKeyCKNYYFSZCNGQJW-UHFFFAOYSA-N
XLogP2.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxyperoxy]-2-oxoacetic acid
CID 22461779
2-[(2-methylpropan-2-yl)oxyperoxy]propan-2-yl hydrogen carbonate
CID 151418656
carbonoperoxoic acid;prop-1-ene
CID 134330161
carbonic acid;2-hydroperoxyperoxy-2-methylpropane
CID 174991534
tert-butyl carboxyoxyperoxy carbonate
CID 54274737
1-tert-butylperoxyethenyl hydrogen carbonate
CID 88711954
ethynoxy hydrogen carbonate;prop-1-ene
CID 139342977
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796
carboxyperoxy hydrogen carbonate;uranium
CID 90091510
carbonic acid;prop-1-ene;trihydrofluoride
CID 174985064
carbonic acid;phosphane;prop-1-ene
CID 174648548
(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid
CID 19790034

Frequently Asked Questions

What is the IUPAC name of tert-butylperoxy hydrogen carbonate;prop-1-ene?
The IUPAC name of tert-butylperoxy hydrogen carbonate;prop-1-ene (CID 175150444) is tert-butylperoxy hydrogen carbonate;prop-1-ene.
What is the SMILES notation for tert-butylperoxy hydrogen carbonate;prop-1-ene?
The canonical SMILES for tert-butylperoxy hydrogen carbonate;prop-1-ene is C=CC.CC(C)(C)OOOC(=O)O.
What is the InChIKey of tert-butylperoxy hydrogen carbonate;prop-1-ene?
The InChIKey is CKNYYFSZCNGQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5.C3H6/c1-5(2,3)9-10-8-4(6)7;1-3-2/h1-3H3,(H,6,7);3H,1H2,2H3.
What are the key properties of tert-butylperoxy hydrogen carbonate;prop-1-ene?
tert-butylperoxy hydrogen carbonate;prop-1-ene has a molecular weight of 192.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylperoxy hydrogen carbonate;prop-1-ene is sourced from PubChem (CID 175150444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).