ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate

C16H18O3 — CID 72737574

IUPACethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate
SMILESCCOC(=O)C#CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H18O3/c1-5-19-15(18)11-10-14(17)12-6-8-13(9-7-12)16(2,3)4/h6-9H,5H2,1-4H3
InChIKeySVDOHCDSMZGNDH-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.73
Rot. Bonds2

About ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate

ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate (PubChem CID 72737574) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate
PubChem CID72737574
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nameethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate
SMILESCCOC(=O)C#CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H18O3/c1-5-19-15(18)11-10-14(17)12-6-8-13(9-7-12)16(2,3)4/h6-9H,5H2,1-4H3
InChIKeySVDOHCDSMZGNDH-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate?
The IUPAC name of ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate (CID 72737574) is ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate.
What is the SMILES notation for ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate?
The canonical SMILES for ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate is CCOC(=O)C#CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate?
The InChIKey is SVDOHCDSMZGNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-5-19-15(18)11-10-14(17)12-6-8-13(9-7-12)16(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate?
ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate has a molecular weight of 258.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butylphenyl)-4-oxobut-2-ynoate is sourced from PubChem (CID 72737574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).