tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate

C18H21NO2 — CID 102451170

IUPACtert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
SMILESC=C/C=C/CC(C#N)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-5-6-10-13-18(14-19,15-11-8-7-9-12-15)16(20)21-17(2,3)4/h5-12H,1,13H2,2-4H3/b10-6+
InChIKeyGEGUIPSMBMCSOP-UXBLZVDNSA-N
MW283.37 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate

tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate (PubChem CID 102451170) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate.

Molecular Properties

Compound Nametert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
PubChem CID102451170
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Nametert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
SMILESC=C/C=C/CC(C#N)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-5-6-10-13-18(14-19,15-11-8-7-9-12-15)16(20)21-17(2,3)4/h5-12H,1,13H2,2-4H3/b10-6+
InChIKeyGEGUIPSMBMCSOP-UXBLZVDNSA-N
XLogP3.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
CID 134846713
ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
CID 11078143
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
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tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
CID 138968793
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102590084
tert-butyl 2-cyano-2-phenoxypropanoate
CID 139826805
tert-butyl 2-cyano-2-formamido-3-phenylpropanoate
CID 15322935
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
CID 122218361
tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
CID 101201428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate?
The IUPAC name of tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate (CID 102451170) is tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate.
What is the SMILES notation for tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate?
The canonical SMILES for tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate is C=C/C=C/CC(C#N)(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate?
The InChIKey is GEGUIPSMBMCSOP-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H21NO2/c1-5-6-10-13-18(14-19,15-11-8-7-9-12-15)16(20)21-17(2,3)4/h5-12H,1,13H2,2-4H3/b10-6+.
What are the key properties of tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate?
tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate has a molecular weight of 283.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate is sourced from PubChem (CID 102451170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).