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(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide

PubChem CID
14776997
Structure
(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide_small.png
(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide_3D_Structure.png
Molecular Formula
Synonyms
  • 32514-01-5
  • (2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide
  • (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide
  • 6-(2-Thienyl)-2,4-hexadienoic acid isobutylamide
  • MEGxp0_001540
Molecular Weight
249.37 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-09
  • Modify:
    2025-02-01
Description
(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide has been reported in Argyranthemum adauctum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C14H19NOS/c1-12(2)11-15-14(16)9-5-3-4-7-13-8-6-10-17-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,15,16)/b4-3+,9-5+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KNGBXFMEGLRFHV-PRKJJMSOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C)CNC(=O)/C=C/C=C/CC1=CC=CS1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H19NOS
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
249.37 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
249.11873540 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
249.11873540 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
57.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
284
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 LC-MS

1 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
272.1078
Instrument
Agilent 6530 Q-TOF
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
40 V
Retention Time
5.448
Top 5 Peaks

109.0913 100

119.0329 95.81

117.0629 67.21

102.9280 66.86

136.0562 64.58

Thumbnail
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2 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
272.1078
Instrument
Agilent 6530 Q-TOF
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
20 V
Retention Time
5.448
Top 5 Peaks

152.9400 100

136.0655 87.02

124.4290 82.70

210.9919 80.38

152.0998 71.37

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4.2.2 Other MS

1 of 2
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
250.1260117
Ionization Mode
positive
Retention Time
4.732019737
Top 5 Peaks

149.041479 0.27

115.053652 0.18

97.009937 0.15

57.069071 0.09

110.059487 0.08

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2 of 2
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
250.1260117
Ionization Mode
positive
Retention Time
4.702791839240833
Top 5 Peaks

115.05923143553709 0.23

97.01425243553709 0.14

110.06396743553708 0.14

149.05022543553707 0.12

89.04140543553709 0.07

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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 Chemical Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

11 Classification

11.1 LOTUS Tree

11.2 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    (2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide
    https://www.wikidata.org/wiki/Q105143402
  3. Natural Product Activity and Species Source (NPASS)
  4. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  5. SpectraBase
    N-ISOBUTYL-6-(2-THIENYL)-2E,4E-HEXADIENAMIDE
    https://spectrabase.com/spectrum/5aHzBn0lbyq
  6. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  7. Wikidata
    (2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide
    https://www.wikidata.org/wiki/Q105143402
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS