NP-MRD: Showing NP-Card for 1-dodecyne (NP0273145)

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Record Information

Version

2.0

Created at

2022-09-08 20:05:10 UTC

Updated at

2022-09-08 20:05:11 UTC

NP-MRD ID

NP0273145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-dodecyne

Description

1-Dodecyne belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.G. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon. 1-dodecyne is found in Panax ginseng. 1-dodecyne was first documented in 2014 (PMID: 24929910). Based on a literature review a small amount of articles have been published on 1-Dodecyne (PMID: 32641614) (PMID: 29862985) (PMID: 27538883) (PMID: 25952150).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 33  0  0  0  0  0  0  0  0999 V2000
    6.0365    1.9155    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    1.3929    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    0.7701    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -0.5724    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -1.2544    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -0.4254   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -1.2132    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.3414   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -1.0400   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.1888   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    1.1578   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    1.0046    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    2.3872    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.4701    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    0.6263    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -1.1903    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -0.3904   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -2.2649   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.4129    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    0.5528    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.2370   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -2.1815   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.3146    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -0.2339   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    0.6352   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.9956   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -1.2497    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7189   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -0.0546   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    1.7039   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.7664   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    0.6276    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    2.0057    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    0.2639    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  3  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 11 30  1  0
 11 31  1  0
 10 28  1  0
 10 29  1  0
  9 26  1  0
  9 27  1  0
  8 24  1  0
  8 25  1  0
  7 22  1  0
  7 23  1  0
  6 20  1  0
  6 21  1  0
  5 18  1  0
  5 19  1  0
  4 16  1  0
  4 17  1  0
  3 14  1  0
  3 15  1  0
  1 13  1  0
M  END

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.573   6.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂

Average Mass

166.3080 Da

Monoisotopic Mass

166.17215 Da

IUPAC Name

dodec-1-yne

Traditional Name

1-dodecyne

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC#C

InChI Identifier

InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3

InChI Key

ZVDBUOGYYYNMQI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax ginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.G. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon.

Kingdom

Organic compounds

Super Class

Acetylides

Class

Not Available

Sub Class

Not Available

Direct Parent

Acetylides

Alternative Parents

Substituents

Acetylide
Monosubstituted alkyne
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Alkyne
Acyclic acetylene
Acetylene
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.48 m³·mol⁻¹	ChemAxon
Polarizability	23.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

63019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taira T, Yanagimoto T, Fouquet T, Sakai K, Sakai H, Imura T: Synthesis of an N-Heterocyclic Carbene-based Au(I) Coordinate Surfactant: Application for Alkyne Hydration Based on Au Nanoparticle Formation. J Oleo Sci. 2020 Aug 6;69(8):871-882. doi: 10.5650/jos.ess20063. Epub 2020 Jul 9. [PubMed:32641614 ]
Angi A, Sinelnikov R, Heenen HH, Meldrum A, Veinot JGC, Scheurer C, Reuter K, Ashkenazy O, Azulay D, Balberg I, Millo O, Rieger B: The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states. Nanotechnology. 2018 Aug 31;29(35):355705. doi: 10.1088/1361-6528/aac9ef. Epub 2018 Jun 4. [PubMed:29862985 ]
Hu P, Chen L, Deming CP, Bonny LW, Lee HW, Chen S: Identification of the formation of metal-vinylidene interfacial bonds of alkyne-capped platinum nanoparticles by isotopic labeling. Chem Commun (Camb). 2016 Oct 7;52(78):11631-3. doi: 10.1039/c6cc05626a. Epub 2016 Aug 19. [PubMed:27538883 ]
Hu P, Song Y, Chen L, Chen S: Electrocatalytic activity of alkyne-functionalized AgAu alloy nanoparticles for oxygen reduction in alkaline media. Nanoscale. 2015 Jun 7;7(21):9627-36. doi: 10.1039/c5nr01376c. [PubMed:25952150 ]
Zhu Y, Yang S, Chen G, Xing J: Single "click" synthesis of a mixed-mode silica sorbent and application in matrix solid-phase dispersion extraction of beta-agonists from porcine liver. J Chromatogr A. 2014 Aug 8;1354:101-8. doi: 10.1016/j.chroma.2014.05.068. Epub 2014 Jun 2. [PubMed:24929910 ]
LOTUS database [Link]

Showing NP-Card for 1-dodecyne (NP0273145)

MOL for NP0273145 (1-dodecyne)

3D MOL for NP0273145 (1-dodecyne)

3D SDF for NP0273145 (1-dodecyne)

3D-SDF for NP0273145 (1-dodecyne)

PDB for NP0273145 (1-dodecyne)

3D PDB for NP0273145 (1-dodecyne)

SMILES for NP0273145 (1-dodecyne)

INCHI for NP0273145 (1-dodecyne)

Structure for NP0273145 (1-dodecyne)

3D Structure for NP0273145 (1-dodecyne)