NP-MRD: Showing NP-Card for 3-phenyldecane (NP0290729)

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Record Information

Version

2.0

Created at

2022-09-09 21:33:12 UTC

Updated at

2022-09-09 21:33:13 UTC

NP-MRD ID

NP0290729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-phenyldecane

Description

3-Phenyldecane belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 3-phenyldecane is found in Vitis vinifera. 3-Phenyldecane is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
    4.8504    0.5121    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.0382    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.8436   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.1152   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -1.0749   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.4136   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    0.0466    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    0.6708    0.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7808    1.9137   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    1.7671   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -0.1518    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.4581    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -0.1909    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -1.4915    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -2.1104    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.4387   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850    0.4604    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.5427    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -0.1712    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   -0.5678    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    0.9040   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -1.0831   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.7428    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    0.2077    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    0.7774   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -1.9989   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.2536   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.4642   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.0809   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -0.8716    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    0.7093    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    1.1334    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    2.3412   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    2.7242   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    2.3048   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    2.2777   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.7178   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180    1.4785    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355    0.2720    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332   -2.0310    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -3.1272   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -1.9634   -0.4317 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
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv1533004251513162D          

 16 16  0  0  0  0            999 V2000
    1.5077   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -5.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -6.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -6.3077    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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26/c1-3-5-6-7-9-12-15(4-2)16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3

> <INCHI_KEY>
PYVIFMPVFLOTLN-UHFFFAOYSA-N

> <FORMULA>
C16H26

> <MOLECULAR_WEIGHT>
218.384

> <EXACT_MASS>
218.203450837

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.968245440710255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(decan-3-yl)benzene

> <ALOGPS_LOGP>
7.32

> <JCHEM_LOGP>
6.330235621666667

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
72.45580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, (1-ethyloctyl)-

> <JCHEM_VEBER_RULE>
1

$$$$

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       2.814  -6.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.327  -6.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.847  -7.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.855  -8.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.367  -8.282   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.376  -9.446   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.888  -9.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.392  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.904  -7.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.896 -10.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.408 -10.028   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.416 -11.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.912 -12.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.400 -12.939   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.392 -11.774   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   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
(1-Ethyloctyl)benzene	ChEBI

Chemical Formula

C₁₆H₂₆

Average Mass

218.3840 Da

Monoisotopic Mass

218.20345 Da

IUPAC Name

(decan-3-yl)benzene

Traditional Name

benzene, (1-ethyloctyl)-

CAS Registry Number

Not Available

SMILES

CCCCCCCC(CC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H26/c1-3-5-6-7-9-12-15(4-2)16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3

InChI Key

PYVIFMPVFLOTLN-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
Vitis vinifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenes (CHEBI:87601 )

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	7.32	ALOGPS
logP	6.33	ChemAxon
logS	-6.7	ALOGPS
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	72.46 m³·mol⁻¹	ChemAxon
Polarizability	28.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

20740

PDB ID

Not Available

ChEBI ID

87601

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-phenyldecane (NP0290729)

MOL for NP0290729 (3-phenyldecane)

3D MOL for NP0290729 (3-phenyldecane)

3D SDF for NP0290729 (3-phenyldecane)

3D-SDF for NP0290729 (3-phenyldecane)

PDB for NP0290729 (3-phenyldecane)

3D PDB for NP0290729 (3-phenyldecane)

SMILES for NP0290729 (3-phenyldecane)

INCHI for NP0290729 (3-phenyldecane)

Structure for NP0290729 (3-phenyldecane)

3D Structure for NP0290729 (3-phenyldecane)