tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate

C15H20O4 — CID 142376825

IUPACtert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
SMILESCCOc1ccc(/C=C/C(=O)OOC(C)(C)C)cc1
InChIInChI=1S/C15H20O4/c1-5-17-13-9-6-12(7-10-13)8-11-14(16)18-19-15(2,3)4/h6-11H,5H2,1-4H3/b11-8+
InChIKeyQPDVBEQRSFHMEL-DHZHZOJOSA-N
MW264.32 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate

tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate (PubChem CID 142376825) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
PubChem CID142376825
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
SMILESCCOc1ccc(/C=C/C(=O)OOC(C)(C)C)cc1
InChIInChI=1S/C15H20O4/c1-5-17-13-9-6-12(7-10-13)8-11-14(16)18-19-15(2,3)4/h6-11H,5H2,1-4H3/b11-8+
InChIKeyQPDVBEQRSFHMEL-DHZHZOJOSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.37
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 (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 142376827
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
[(4-ethoxyphenyl)methylideneamino] (E)-3-phenylprop-2-enoate
CID 679871
prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 14030026
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76868723
(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731126
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate?
The IUPAC name of tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate (CID 142376825) is tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate.
What is the SMILES notation for tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate?
The canonical SMILES for tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate is CCOc1ccc(/C=C/C(=O)OOC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate?
The InChIKey is QPDVBEQRSFHMEL-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-17-13-9-6-12(7-10-13)8-11-14(16)18-19-15(2,3)4/h6-11H,5H2,1-4H3/b11-8+.
What are the key properties of tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate?
tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate has a molecular weight of 264.32 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate is sourced from PubChem (CID 142376825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).