NP-MRD: Showing NP-Card for 2-Nonadecanone (NP0085944)

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Record Information

Version

2.0

Created at

2022-04-29 06:21:37 UTC

Updated at

2022-04-29 06:21:37 UTC

NP-MRD ID

NP0085944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Nonadecanone

Description

2-Nonadecanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-nonadecanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Nonadecanone is found in Curcuma mangga , Curcuma pierreana, Festuca hieronymi, Fontinalis antipyretica, Hamamelis virginiana, Hedychium spicatum and Lonicera japonica. 2-Nonadecanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
   -7.7858    0.4456    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8190   -0.7877    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -0.4503   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    0.0158   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835   -1.0067    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -0.4599    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -0.0958   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    0.4523   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.7761   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.3659   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    0.7028   -1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    0.4041   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.2266   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -0.4828    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -1.0968    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -0.2161    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035   -0.9555    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034   -0.1548    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2192    1.1596    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109   -0.5752    1.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8236    1.3262    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6161    0.4305    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    0.4529    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8807   -1.0404    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3130   -1.6108    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2671   -1.3004   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7937    0.3827   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.9843    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    0.1355   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.9257   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -1.2602    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -1.1898    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.4411    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    0.6930   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -0.9525   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -0.3121   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    1.3320   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    1.4833   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -0.1285   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.5865   -3.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    2.4356   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.3006   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.2528   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -0.3977   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    1.3421    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    0.5140   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.1386   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -1.2460    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    0.4102    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -1.2534    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -2.0940    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793    0.7803    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282   -0.1397   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -1.0526    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -1.9759    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    1.8776    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    0.9736   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.5753    0.0907 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
M  END


  Mrv0541 10081412332D          

 20 19  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    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
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3

> <INCHI_KEY>
IEDKVDCIEARIIU-UHFFFAOYSA-N

> <FORMULA>
C19H38O

> <MOLECULAR_WEIGHT>
282.5044

> <EXACT_MASS>
282.292265838

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69635601719562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonadecan-2-one

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
7.475345630333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.83669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nonadecanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   19                                                            
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   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    2   18   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₈O

Average Mass

282.5044 Da

Monoisotopic Mass

282.29227 Da

IUPAC Name

nonadecan-2-one

Traditional Name

2-nonadecanone

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3

InChI Key

IEDKVDCIEARIIU-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
Curcuma mangga	Plant	KNApSAcK
Curcuma pierreana	LOTUS Database	35616633
Festuca hieronymi	LOTUS Database	35616633
Fontinalis antipyretica	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Lonicera japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000051 )
a ketone (CPD-7896 )

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	8.55	ALOGPS
logP	7.48	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.84 m³·mol⁻¹	ChemAxon
Polarizability	39.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061862

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69423

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Nonadecanone (NP0085944)

MOL for NP0085944 (2-Nonadecanone)

3D MOL for NP0085944 (2-Nonadecanone)

3D SDF for NP0085944 (2-Nonadecanone)

3D-SDF for NP0085944 (2-Nonadecanone)

PDB for NP0085944 (2-Nonadecanone)

3D PDB for NP0085944 (2-Nonadecanone)

SMILES for NP0085944 (2-Nonadecanone)

INCHI for NP0085944 (2-Nonadecanone)

Structure for NP0085944 (2-Nonadecanone)

3D Structure for NP0085944 (2-Nonadecanone)