tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane

C11H24O5 — CID 90170180

IUPACtert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
SMILESCC(C)(C)OC(=O)O.CC(C)OOC(C)C
InChIInChI=1S/C6H14O2.C5H10O3/c1-5(2)7-8-6(3)4;1-5(2,3)8-4(6)7/h5-6H,1-4H3;1-3H3,(H,6,7)
InChIKeyKDKQKAXHHJSODN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane

tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane (PubChem CID 90170180) has the molecular formula C11H24O5 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane.

Molecular Properties

Compound Nametert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
PubChem CID90170180
Molecular FormulaC11H24O5
Molecular Weight236.31 g/mol
Exact Mass236.16
IUPAC Nametert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
SMILESCC(C)(C)OC(=O)O.CC(C)OOC(C)C
InChIInChI=1S/C6H14O2.C5H10O3/c1-5(2)7-8-6(3)4;1-5(2,3)8-4(6)7/h5-6H,1-4H3;1-3H3,(H,6,7)
InChIKeyKDKQKAXHHJSODN-UHFFFAOYSA-N
XLogP3.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.23
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'}

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Related Compounds

tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
CID 174833427
tert-butyl hydrogen carbonate;2-methylpropan-2-amine
CID 173023605
carbonic acid;2-propan-2-ylperoxypropane
CID 87099800
tert-butyl hydrogen carbonate;octane
CID 174792423
(2-iodo-3-methylbutan-2-yl) hydrogen carbonate
CID 54246079
(2R)-2-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57066489
6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate
CID 174857141
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
propan-2-yl 2,2-dimethylpropaneperoxoate
CID 54308386

Frequently Asked Questions

What is the IUPAC name of tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane?
The IUPAC name of tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane (CID 90170180) is tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane.
What is the SMILES notation for tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane?
The canonical SMILES for tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane is CC(C)(C)OC(=O)O.CC(C)OOC(C)C.
What is the InChIKey of tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane?
The InChIKey is KDKQKAXHHJSODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C5H10O3/c1-5(2)7-8-6(3)4;1-5(2,3)8-4(6)7/h5-6H,1-4H3;1-3H3,(H,6,7).
What are the key properties of tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane?
tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane has a molecular weight of 236.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane is sourced from PubChem (CID 90170180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).