NP-MRD: Showing NP-Card for (1-Butylheptyl)benzene (NP0085635)

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Record Information

Version

2.0

Created at

2022-04-29 06:08:32 UTC

Updated at

2022-04-29 06:08:32 UTC

NP-MRD ID

NP0085635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1-Butylheptyl)benzene

Description

5-Phenylundecane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. (1-Butylheptyl)benzene is found in Acca sellowiana. Based on a literature review very few articles have been published on 5-phenylundecane.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.2710    0.0519    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.8705   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.9272   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -0.4523   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.4562   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.1279    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    0.1764    0.2713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3132    0.9984   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.1062   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    1.7260    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    3.1161    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -1.1571    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -1.6199    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -2.8618    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -3.6789    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -3.2043   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.9700   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    0.1716    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -1.0088    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.4471    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    1.9107   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850    0.4270   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    1.4980    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    1.4743   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -0.8504   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -1.1525    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    0.0620   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.5422   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.4643    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.1709    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    0.7350    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.0196   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    0.5104   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    1.7923   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.1401   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    1.0665    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    1.7773   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    3.1182    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    3.8382    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    3.4680   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.9673    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -3.1900    2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -4.6409    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -3.8641   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.6465   -1.7206 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
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  1
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
M  END


  Mrv1652304292208082D          

 17 17  0  0  0  0            999 V2000
    2.4454   -3.4105    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
    3.6829   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -4.1250    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(CCCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28/c1-3-5-7-9-13-16(12-6-4-2)17-14-10-8-11-15-17/h8,10-11,14-16H,3-7,9,12-13H2,1-2H3

> <INCHI_KEY>
RRPCXIBGXYGQNC-UHFFFAOYSA-N

> <FORMULA>
C17H28

> <MOLECULAR_WEIGHT>
232.411

> <EXACT_MASS>
232.219100902

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.880710067438997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(undecan-5-yl)benzene

> <ALOGPS_LOGP>
7.78

> <JCHEM_LOGP>
6.774804286666667

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
77.05680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.565  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.645  -9.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -9.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955 -10.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.495 -10.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265 -11.701   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.805 -11.701   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.575 -13.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.805 -14.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265 -14.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.495 -13.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.265  -9.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.805  -9.034   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.575  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.115  -7.700   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   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Value	Source
(1-Butylheptyl)benzene	ChEBI
alpha-Butylheptylbenzene	ChEBI
a-Butylheptylbenzene	Generator
Α-butylheptylbenzene	Generator

Chemical Formula

C₁₇H₂₈

Average Mass

232.4110 Da

Monoisotopic Mass

232.21910 Da

IUPAC Name

(undecan-5-yl)benzene

Traditional Name

benzene, (1-butylheptyl)-

CAS Registry Number

Not Available

SMILES

CCCCCCC(CCCC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H28/c1-3-5-7-9-13-16(12-6-4-2)17-14-10-8-11-15-17/h8,10-11,14-16H,3-7,9,12-13H2,1-2H3

InChI Key

RRPCXIBGXYGQNC-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
Feijoa sellowiana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkylbenzene (CHEBI:77513 )

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	7.78	ALOGPS
logP	6.77	ChemAxon
logS	-6.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	77.06 m³·mol⁻¹	ChemAxon
Polarizability	30.88 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

C00055567

Chemspider ID

19458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20661

PDB ID

Not Available

ChEBI ID

77513

Good Scents ID

rw1124091

References

General References

Not Available

Showing NP-Card for (1-Butylheptyl)benzene (NP0085635)

MOL for NP0085635 ((1-Butylheptyl)benzene)

3D MOL for NP0085635 ((1-Butylheptyl)benzene)

3D SDF for NP0085635 ((1-Butylheptyl)benzene)

3D-SDF for NP0085635 ((1-Butylheptyl)benzene)

PDB for NP0085635 ((1-Butylheptyl)benzene)

3D PDB for NP0085635 ((1-Butylheptyl)benzene)

SMILES for NP0085635 ((1-Butylheptyl)benzene)

INCHI for NP0085635 ((1-Butylheptyl)benzene)

Structure for NP0085635 ((1-Butylheptyl)benzene)

3D Structure for NP0085635 ((1-Butylheptyl)benzene)