tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate

C16H18O3 — CID 102425561

IUPACtert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate
SMILESCOc1ccc(C#C/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H18O3/c1-16(2,3)19-15(17)8-6-5-7-13-9-11-14(18-4)12-10-13/h6,8-12H,1-4H3/b8-6+
InChIKeyYEVFUYUDQMROQY-SOFGYWHQSA-N
MW258.32 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate

tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate (PubChem CID 102425561) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nametert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate
PubChem CID102425561
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nametert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate
SMILESCOc1ccc(C#C/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H18O3/c1-16(2,3)19-15(17)8-6-5-7-13-9-11-14(18-4)12-10-13/h6,8-12H,1-4H3/b8-6+
InChIKeyYEVFUYUDQMROQY-SOFGYWHQSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate?
The IUPAC name of tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate (CID 102425561) is tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate.
What is the SMILES notation for tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate?
The canonical SMILES for tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate is COc1ccc(C#C/C=C/C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate?
The InChIKey is YEVFUYUDQMROQY-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H18O3/c1-16(2,3)19-15(17)8-6-5-7-13-9-11-14(18-4)12-10-13/h6,8-12H,1-4H3/b8-6+.
What are the key properties of tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate?
tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate has a molecular weight of 258.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate is sourced from PubChem (CID 102425561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).