tert-butyl (E)-5-phenylpent-2-en-4-ynoate

C15H16O2 — CID 102425562

IUPACtert-butyl (E)-5-phenylpent-2-en-4-ynoate
SMILESCC(C)(C)OC(=O)/C=C/C#Cc1ccccc1
InChIInChI=1S/C15H16O2/c1-15(2,3)17-14(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,8-10,12H,1-3H3/b12-8+
InChIKeyUEMKYYWFEZMPHD-XYOKQWHBSA-N
MW228.29 g/mol
LogP2.94
Rot. Bonds1

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

tert-butyl (E)-5-phenylpent-2-en-4-ynoate (PubChem CID 102425562) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (E)-5-phenylpent-2-en-4-ynoate.

Molecular Properties

Compound Nametert-butyl (E)-5-phenylpent-2-en-4-ynoate
PubChem CID102425562
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Nametert-butyl (E)-5-phenylpent-2-en-4-ynoate
SMILESCC(C)(C)OC(=O)/C=C/C#Cc1ccccc1
InChIInChI=1S/C15H16O2/c1-15(2,3)17-14(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,8-10,12H,1-3H3/b12-8+
InChIKeyUEMKYYWFEZMPHD-XYOKQWHBSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate
CID 102425561
(E)-N-methyl-5-phenylpent-2-en-4-ynamide
CID 166437906
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate
CID 56653095
ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene
CID 102281990
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
1-[4-(dimethylamino)phenyl]-5-phenylpent-2-en-4-yn-1-one
CID 134824115
tert-butyl 4-phenylsulfanylbuta-2,3-dienoate
CID 101228038
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
CID 135066206
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-phenylpent-2-en-4-ynoate?
The IUPAC name of tert-butyl (E)-5-phenylpent-2-en-4-ynoate (CID 102425562) is tert-butyl (E)-5-phenylpent-2-en-4-ynoate.
What is the SMILES notation for tert-butyl (E)-5-phenylpent-2-en-4-ynoate?
The canonical SMILES for tert-butyl (E)-5-phenylpent-2-en-4-ynoate is CC(C)(C)OC(=O)/C=C/C#Cc1ccccc1.
What is the InChIKey of tert-butyl (E)-5-phenylpent-2-en-4-ynoate?
The InChIKey is UEMKYYWFEZMPHD-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H16O2/c1-15(2,3)17-14(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,8-10,12H,1-3H3/b12-8+.
What are the key properties of tert-butyl (E)-5-phenylpent-2-en-4-ynoate?
tert-butyl (E)-5-phenylpent-2-en-4-ynoate has a molecular weight of 228.29 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-phenylpent-2-en-4-ynoate is sourced from PubChem (CID 102425562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).