tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate

C17H20O4 — CID 142638508

IUPACtert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate
SMILESC=C/C(=C\C)C(=O)Oc1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20O4/c1-6-12(7-2)15(18)20-14-11-9-8-10-13(14)16(19)21-17(3,4)5/h6-11H,1H2,2-5H3/b12-7+
InChIKeyLYWXCRSZGKRITF-KPKJPENVSA-N
MW288.34 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate

tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate (PubChem CID 142638508) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate
PubChem CID142638508
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nametert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate
SMILESC=C/C(=C\C)C(=O)Oc1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20O4/c1-6-12(7-2)15(18)20-14-11-9-8-10-13(14)16(19)21-17(3,4)5/h6-11H,1H2,2-5H3/b12-7+
InChIKeyLYWXCRSZGKRITF-KPKJPENVSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate?
The IUPAC name of tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate (CID 142638508) is tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate.
What is the SMILES notation for tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate?
The canonical SMILES for tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate is C=C/C(=C\C)C(=O)Oc1ccccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate?
The InChIKey is LYWXCRSZGKRITF-KPKJPENVSA-N. The full InChI is InChI=1S/C17H20O4/c1-6-12(7-2)15(18)20-14-11-9-8-10-13(14)16(19)21-17(3,4)5/h6-11H,1H2,2-5H3/b12-7+.
What are the key properties of tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate?
tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate has a molecular weight of 288.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-ethenylbut-2-enoyl]oxybenzoate is sourced from PubChem (CID 142638508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).