NP-MRD: Showing NP-Card for 2-chloropentadec-2-enal (NP0281405)

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Record Information

Version

2.0

Created at

2022-09-09 07:43:48 UTC

Updated at

2022-09-09 07:43:48 UTC

NP-MRD ID

NP0281405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-chloropentadec-2-enal

Description

2-Chloro-2-pentadecenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-Chloro-2-pentadecenal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.0559   -0.6175    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.2145   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.9080   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.6743    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.4895    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -0.3685    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005    0.8516    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    0.9186   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -0.2917   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -0.4302    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    0.7505    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    0.9938    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813   -0.1430   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -0.7467   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -0.2671   -2.6844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -1.8752   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -2.4779   -2.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054   -0.3181    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031   -0.1348    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604   -1.7232    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.0239   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -1.1208   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818    1.1435   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    1.8086    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.5456    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    1.5825    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.4632    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.5204    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -1.2557    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.4896   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.8117    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    1.7923    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    1.8328   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.9289   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -0.1118   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.1738   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.6995    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.3023    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.6197    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.6499    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    1.8747    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    1.2054   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -0.4842    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -2.1970   -0.0897 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  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  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  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
M  END


  Mrv1533004251507252D          

 17 16  0  0  0  0            999 V2000
    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
   14.7612    2.7474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    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
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0281405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC=C(Cl)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(16)14-17/h13-14H,2-12H2,1H3

> <INCHI_KEY>
IRHIZTZZOIVEPB-UHFFFAOYSA-N

> <FORMULA>
C15H27ClO

> <MOLECULAR_WEIGHT>
258.83

> <EXACT_MASS>
258.1750432

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.599775770018766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloropentadec-2-enal

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
6.040173666666668

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.722846733480278

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
77.44179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloropentadec-2-enal

> <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      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      27.554   5.128   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   17  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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₇ClO

Average Mass

258.8300 Da

Monoisotopic Mass

258.17504 Da

IUPAC Name

2-chloropentadec-2-enal

Traditional Name

2-chloropentadec-2-enal

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC=C(Cl)C=O

InChI Identifier

InChI=1S/C15H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(16)14-17/h13-14H,2-12H2,1H3

InChI Key

IRHIZTZZOIVEPB-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 enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enals

Alternative Parents

Substituents

Enal
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organic oxide
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aldehyde
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	6.67	ALOGPS
logP	6.04	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-5.7	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	12	ChemAxon
Refractivity	77.44 m³·mol⁻¹	ChemAxon
Polarizability	32.6 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

74052510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-chloropentadec-2-enal (NP0281405)

MOL for NP0281405 (2-chloropentadec-2-enal)

3D MOL for NP0281405 (2-chloropentadec-2-enal)

3D SDF for NP0281405 (2-chloropentadec-2-enal)

3D-SDF for NP0281405 (2-chloropentadec-2-enal)

PDB for NP0281405 (2-chloropentadec-2-enal)

3D PDB for NP0281405 (2-chloropentadec-2-enal)

SMILES for NP0281405 (2-chloropentadec-2-enal)

INCHI for NP0281405 (2-chloropentadec-2-enal)

Structure for NP0281405 (2-chloropentadec-2-enal)

3D Structure for NP0281405 (2-chloropentadec-2-enal)