tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane

C14H30O4 — CID 174833427

IUPACtert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
SMILESC.C=CC(=O)OC(C)(C)C.CC(C)OOC(C)C
InChIInChI=1S/C7H12O2.C6H14O2.CH4/c1-5-6(8)9-7(2,3)4;1-5(2)7-8-6(3)4;/h5H,1H2,2-4H3;5-6H,1-4H3;1H4
InChIKeyZWVMVMMHCLZKDG-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane

tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane (PubChem CID 174833427) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
PubChem CID174833427
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Nametert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
SMILESC.C=CC(=O)OC(C)(C)C.CC(C)OOC(C)C
InChIInChI=1S/C7H12O2.C6H14O2.CH4/c1-5-6(8)9-7(2,3)4;1-5(2)7-8-6(3)4;/h5H,1H2,2-4H3;5-6H,1-4H3;1H4
InChIKeyZWVMVMMHCLZKDG-UHFFFAOYSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;methanol
CID 174833528
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
CID 90170180
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane?
The IUPAC name of tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane (CID 174833427) is tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane.
What is the SMILES notation for tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane?
The canonical SMILES for tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane is C.C=CC(=O)OC(C)(C)C.CC(C)OOC(C)C.
What is the InChIKey of tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane?
The InChIKey is ZWVMVMMHCLZKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H14O2.CH4/c1-5-6(8)9-7(2,3)4;1-5(2)7-8-6(3)4;/h5H,1H2,2-4H3;5-6H,1-4H3;1H4.
What are the key properties of tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane?
tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane has a molecular weight of 262.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane is sourced from PubChem (CID 174833427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).