NP-MRD: Showing NP-Card for pentadec-1-yn-1-ol (NP0254919)

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Record Information

Version

2.0

Created at

2022-09-07 19:14:06 UTC

Updated at

2022-09-07 19:14:06 UTC

NP-MRD ID

NP0254919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentadec-1-yn-1-ol

Description

Pentadecynol belongs to the class of organic compounds known as ynols. These are organooxygen compounds with the general formula R#CO (R = organyl). Based on a literature review very few articles have been published on Pentadecynol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.3784    1.3724    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421    0.9149    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.0388    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.5296   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -1.4426   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.9791    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    0.2363    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.0694   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    1.1856   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.0416   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.0373   -1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.2922   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.8360   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.5395    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -0.3130    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -0.0491    2.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131    2.1160    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0654    1.7511    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779    0.4798    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    1.8472    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.4296    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    0.6419   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -0.8121    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -1.1421   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    0.2647   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -1.8681   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.3831    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -0.8239    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -1.8104    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.4901    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.1204    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -0.9322   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -0.2768   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    1.5521   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    2.0135   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    0.7014   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    2.0109   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -1.0047   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093   -0.0504   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    0.3023    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.2227   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -0.8568   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -1.7708   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    0.8675    3.0576 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  3  0
 15 16  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  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
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END


  Mrv1652309072221142D          

 16 15  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    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 O   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  3  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC#CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-13H2,1H3

> <INCHI_KEY>
ZSWRLLPAADKVCY-UHFFFAOYSA-N

> <FORMULA>
C15H28O

> <MOLECULAR_WEIGHT>
224.388

> <EXACT_MASS>
224.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.762448190415128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentadec-1-yn-1-ol

> <JCHEM_LOGP>
5.069400000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.708542899404047

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3002833358006685

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
70.26039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pentadec-1-yn-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         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   8.208   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      28.888   8.978   0.000  0.00  0.00           O+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                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₈O

Average Mass

224.3880 Da

Monoisotopic Mass

224.21402 Da

IUPAC Name

pentadec-1-yn-1-ol

Traditional Name

pentadec-1-yn-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC#CO

InChI Identifier

InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-13H2,1H3

InChI Key

ZSWRLLPAADKVCY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ynols. These are organooxygen compounds with the general formula R#CO (R = organyl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ynols

Direct Parent

Ynols

Alternative Parents

Hydrocarbon derivatives

Substituents

Ynol-group
Hydrocarbon derivative
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	5.07	ChemAxon
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	70.26 m³·mol⁻¹	ChemAxon
Polarizability	30.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

13221908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23002296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pentadec-1-yn-1-ol (NP0254919)

MOL for NP0254919 (pentadec-1-yn-1-ol)

3D MOL for NP0254919 (pentadec-1-yn-1-ol)

3D SDF for NP0254919 (pentadec-1-yn-1-ol)

3D-SDF for NP0254919 (pentadec-1-yn-1-ol)

PDB for NP0254919 (pentadec-1-yn-1-ol)

3D PDB for NP0254919 (pentadec-1-yn-1-ol)

SMILES for NP0254919 (pentadec-1-yn-1-ol)

INCHI for NP0254919 (pentadec-1-yn-1-ol)

Structure for NP0254919 (pentadec-1-yn-1-ol)

3D Structure for NP0254919 (pentadec-1-yn-1-ol)