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

C14H18O4 — CID 142376827

IUPACtert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
SMILESCOc1ccc(/C=C/C(=O)OOC(C)(C)C)cc1
InChIInChI=1S/C14H18O4/c1-14(2,3)18-17-13(15)10-7-11-5-8-12(16-4)9-6-11/h5-10H,1-4H3/b10-7+
InChIKeyPGQGVKVGQOAFGX-JXMROGBWSA-N
MW250.29 g/mol
LogP2.98
Rot. Bonds4

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

tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate (PubChem CID 142376827) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
PubChem CID142376827
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nametert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
SMILESCOc1ccc(/C=C/C(=O)OOC(C)(C)C)cc1
InChIInChI=1S/C14H18O4/c1-14(2,3)18-17-13(15)10-7-11-5-8-12(16-4)9-6-11/h5-10H,1-4H3/b10-7+
InChIKeyPGQGVKVGQOAFGX-JXMROGBWSA-N
XLogP2.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.98
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

methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
CID 142376825
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid
CID 87791629
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
CID 59090938
CID 59090938

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate?
The IUPAC name of tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate (CID 142376827) is tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate.
What is the SMILES notation for tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate?
The canonical SMILES for tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate is COc1ccc(/C=C/C(=O)OOC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate?
The InChIKey is PGQGVKVGQOAFGX-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,3)18-17-13(15)10-7-11-5-8-12(16-4)9-6-11/h5-10H,1-4H3/b10-7+.
What are the key properties of tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate?
tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate has a molecular weight of 250.29 g/mol, XLogP of 2.98, 4 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-methoxyphenyl)prop-2-eneperoxoate is sourced from PubChem (CID 142376827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).