NP-MRD: Showing NP-Card for 3-Decanoyl-5-methylpyridine (NP0085287)

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Record Information

Version

2.0

Created at

2022-04-29 05:51:53 UTC

Updated at

2022-04-29 05:51:53 UTC

NP-MRD ID

NP0085287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Decanoyl-5-methylpyridine

Description

1-(5-Methyl-3-pyridinyl)-1-decanone, also known as 3-decanoyl-5-methylpyridine, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-Decanoyl-5-methylpyridine is found in Piper retrofractum . 1-(5-Methyl-3-pyridinyl)-1-decanone is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.4403    0.9553    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    0.1334    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    0.9765   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.0953   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -0.9900   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.6429    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.1600    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.6334   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    0.0016   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.2693   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    0.7569    0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.0009   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -0.5188   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631   -0.7773   -1.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141   -0.5410   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -0.0146    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614    0.2381    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    0.2418    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    1.9410    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955    1.1082    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248    0.4263    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089   -0.4706   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -0.5376    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510    1.5529    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044    1.6442   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    0.7142   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -0.3974   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339   -1.6582   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -1.6640   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -0.1445    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -1.6067    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    1.1824   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.2114    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.9133   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.6608   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.6107   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    1.0082   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -0.7342   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696   -0.7487   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -0.7049    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406    0.8658    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    0.8291    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.6566    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
M  END


  Mrv0541 05061306152D          

 18 18  0  0  0  0            999 V2000
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)C1=CN=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO/c1-3-4-5-6-7-8-9-10-16(18)15-11-14(2)12-17-13-15/h11-13H,3-10H2,1-2H3

> <INCHI_KEY>
DDGAOBFOWITDPC-UHFFFAOYSA-N

> <FORMULA>
C16H25NO

> <MOLECULAR_WEIGHT>
247.3758

> <EXACT_MASS>
247.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.870203368281786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-methylpyridin-3-yl)decan-1-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.639158799

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.637747956838965

> <JCHEM_PKA_STRONGEST_BASIC>
4.29708722656243

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
76.17899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-methylpyridin-3-yl)decan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.668  14.630   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    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   16                                                       
CONECT   11   14   15                                                       
CONECT   12   14   17                                                       
CONECT   13   15   17                                                       
CONECT   14    2   11   12                                                  
CONECT   15   11   13   16                                                  
CONECT   16   10   15   18                                                  
CONECT   17   12   13                                                       
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Value	Source
3-Decanoyl-5-methylpyridine	HMDB

Chemical Formula

C₁₆H₂₅NO

Average Mass

247.3758 Da

Monoisotopic Mass

247.19361 Da

IUPAC Name

1-(5-methylpyridin-3-yl)decan-1-one

Traditional Name

1-(5-methylpyridin-3-yl)decan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)C1=CN=CC(C)=C1

InChI Identifier

InChI=1S/C16H25NO/c1-3-4-5-6-7-8-9-10-16(18)15-11-14(2)12-17-13-15/h11-13H,3-10H2,1-2H3

InChI Key

DDGAOBFOWITDPC-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Piper retrofractum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Methylpyridine
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.63	ALOGPS
logP	4.64	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.18 m³·mol⁻¹	ChemAxon
Polarizability	30.87 Å³	ChemAxon
Number of Rings	1	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

HMDB0031952

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008643

KNApSAcK ID

Not Available

Chemspider ID

28590912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71347088

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Decanoyl-5-methylpyridine (NP0085287)

MOL for NP0085287 (3-Decanoyl-5-methylpyridine)

3D MOL for NP0085287 (3-Decanoyl-5-methylpyridine)

3D SDF for NP0085287 (3-Decanoyl-5-methylpyridine)

3D-SDF for NP0085287 (3-Decanoyl-5-methylpyridine)

PDB for NP0085287 (3-Decanoyl-5-methylpyridine)

3D PDB for NP0085287 (3-Decanoyl-5-methylpyridine)

SMILES for NP0085287 (3-Decanoyl-5-methylpyridine)

INCHI for NP0085287 (3-Decanoyl-5-methylpyridine)

Structure for NP0085287 (3-Decanoyl-5-methylpyridine)

3D Structure for NP0085287 (3-Decanoyl-5-methylpyridine)