NP-MRD: Showing NP-Card for 1-(Dimethylarsinoyl)pentadecane (NP0086260)

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Record Information

Version

2.0

Created at

2022-04-29 06:35:47 UTC

Updated at

2022-04-29 06:35:47 UTC

NP-MRD ID

NP0086260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(Dimethylarsinoyl)pentadecane

Description

1-Dimethylarsinoyl-pentadecane belongs to the class of organic compounds known as pentaorganoarsanes. These are organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups. Thus, 1-dimethylarsinoyl-pentadecane is considered to be a hydrocarbon lipid molecule. 1-(Dimethylarsinoyl)pentadecane is found in Lotus halophilus and Mallotus villosus . 1-Dimethylarsinoyl-pentadecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.6378    1.0108   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525    1.0638   -2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260   -0.1045   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    0.0997   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -1.0189    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.8692    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    0.4134    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.4860    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.6561    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.5062    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.6003    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.6682   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -0.5652   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813   -0.3463    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    0.7991    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398    0.4008    0.0729 As  0  0  0  0  0  5  0  0  0  0  0  0
    8.1062    1.6118    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378    0.6527   -1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -1.1564    0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430    1.5318   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4785    1.5532   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9312   -0.0366   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    1.0258   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060    2.0099   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -0.0806   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -1.0678   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250    0.0740    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907    1.0673   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -1.0900   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -1.9941   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.8683    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -1.7643    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    0.4931    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    1.2873    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.4210    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.4985   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.6504    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -0.5781    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -0.5440   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    0.5083    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -2.5619    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -1.5723    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -1.8373   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -2.6002   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -0.8285   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    0.4067   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.2682    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -0.0501    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.7137    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    0.9621    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    2.4502   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    1.0833    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    2.0751    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663    1.1847   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    1.3087   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -0.3087   -2.3944 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
 16 18  1  0
 16 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END


  Mrv1533004251509082D          

 19 18  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC[As](C)(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H37AsO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19/h4-17H2,1-3H3

> <INCHI_KEY>
JUBXTBKUGRSJTD-UHFFFAOYSA-N

> <FORMULA>
C17H37AsO

> <MOLECULAR_WEIGHT>
332.404

> <EXACT_MASS>
332.206036

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.370525444214856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(dimethylarsoryl)pentadecane

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
6.008400000000002

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.779055855369593

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.24

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(dimethylarsoryl)pentadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   16 As   UNK     0      28.888   7.438   0.000  0.00  0.00          As+0
HETATM   17  O   UNK     0      30.222   8.208   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      29.658   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.118   8.772   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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₇AsO

Average Mass

332.4040 Da

Monoisotopic Mass

332.20604 Da

IUPAC Name

1-(dimethylarsoryl)pentadecane

Traditional Name

1-(dimethylarsoryl)pentadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[As](C)(C)=O

InChI Identifier

InChI=1S/C17H37AsO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19/h4-17H2,1-3H3

InChI Key

JUBXTBKUGRSJTD-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
Lotus halophilus	LOTUS Database	35616633
Mallotus villosus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentaorganoarsanes. These are organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organoarsenic compounds

Direct Parent

Pentaorganoarsanes

Alternative Parents

Substituents

Pentaorganoarsane
Trialkylarsane oxide
Alkylarsine oxide
Oxygen-containing organoarsenic compound
Organic metalloid salt
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
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	7.43	ALOGPS
logP	6.01	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-6.8	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	14	ChemAxon
Refractivity	83.24 m³·mol⁻¹	ChemAxon
Polarizability	39.37 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

Not Available

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

102521373

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-(Dimethylarsinoyl)pentadecane (NP0086260)

MOL for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

3D MOL for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

3D SDF for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

3D-SDF for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

PDB for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

3D PDB for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

SMILES for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

INCHI for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

Structure for NP0086260 (1-(Dimethylarsinoyl)pentadecane)

3D Structure for NP0086260 (1-(Dimethylarsinoyl)pentadecane)