tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate

C16H20O2 — CID 134982649

IUPACtert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
SMILESCC(/C=C/c1ccccc1)=C\C(=O)OC(C)(C)C
InChIInChI=1S/C16H20O2/c1-13(12-15(17)18-16(2,3)4)10-11-14-8-6-5-7-9-14/h5-12H,1-4H3/b11-10+,13-12+
InChIKeyJJFIFRLJCLJKJN-AQASXUMVSA-N
MW244.33 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate

tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate (PubChem CID 134982649) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
PubChem CID134982649
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Nametert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
SMILESCC(/C=C/c1ccccc1)=C\C(=O)OC(C)(C)C
InChIInChI=1S/C16H20O2/c1-13(12-15(17)18-16(2,3)4)10-11-14-8-6-5-7-9-14/h5-12H,1-4H3/b11-10+,13-12+
InChIKeyJJFIFRLJCLJKJN-AQASXUMVSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate (CID 134982649) is tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate is CC(/C=C/c1ccccc1)=C\C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate?
The InChIKey is JJFIFRLJCLJKJN-AQASXUMVSA-N. The full InChI is InChI=1S/C16H20O2/c1-13(12-15(17)18-16(2,3)4)10-11-14-8-6-5-7-9-14/h5-12H,1-4H3/b11-10+,13-12+.
What are the key properties of tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate?
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate has a molecular weight of 244.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 134982649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).