(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide
PubChem CID
14776997
Structure
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.
Chemical Structure Depiction
(2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
KNGBXFMEGLRFHV-PRKJJMSOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(C)CNC(=O)/C=C/C=C/CC1=CC=CS1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H19NOS
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
MoNA ID
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
MoNA ID
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
MoNA ID
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
MoNA ID
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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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe 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-dienamidehttps://www.wikidata.org/wiki/Q105143402LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license(2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamidehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27KNGBXFMEGLRFHV-PRKJJMSOSA-N%27)
- SpectraBaseN-ISOBUTYL-6-(2-THIENYL)-2E,4E-HEXADIENAMIDEhttps://spectrabase.com/spectrum/5aHzBn0lbyq
- Thieme ChemistryLICENSEThe 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/
- Wikidata(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamidehttps://www.wikidata.org/wiki/Q105143402
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS