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Showing NP-Card for 2-methylpent-4-enal (NP0312186)

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Record Information
Version2.0
Created at2022-09-11 08:45:16 UTC
Updated at2022-09-11 08:45:16 UTC
NP-MRD IDNP0312186
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methylpent-4-enal
Description2-Methyl-4-pentenal belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 2-Methyl-4-pentenal is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Methyl-4-pentenal has been detected, but not quantified in, fruits and pulses. 2-methylpent-4-enal is found in Medicago sativa. This could make 2-methyl-4-pentenal a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0312186 (2-methylpent-4-enal)


  Mrv0541 05061305092D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
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3D MOL for NP0312186 (2-methylpent-4-enal)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6658    0.0070   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -0.0969   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.7680    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    0.2627    0.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1579    0.7209   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -0.2610    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.4366    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.4203    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.4895   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.3302   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.6647   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.1275    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    1.1109    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    0.7313   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    0.0227   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    1.7060   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.3937    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  6  1  0
  6  7  2  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  4 13  1  1
  3 11  1  0
  3 12  1  0
  2 10  1  0
  1  8  1  0
  1  9  1  0
  6 17  1  0
M  END
Download

3D SDF for NP0312186 (2-methylpent-4-enal)


  Mrv0541 05061305092D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0312186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3

> <INCHI_KEY>
RCQKLWAPRHHRNN-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.241449203388061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpent-4-enal

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.446709502333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.328048876076064

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021229886831815

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.1658

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpent-4-enal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0312186 (2-methylpent-4-enal)

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PDB for NP0312186 (2-methylpent-4-enal)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.231  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    6    7                                                       
CONECT    6    2    4    5                                                  
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0312186 (2-methylpent-4-enal)
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SMILES for NP0312186 (2-methylpent-4-enal)
CC(CC=C)C=O
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INCHI for NP0312186 (2-methylpent-4-enal)
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H10O
Average Mass98.1430 Da
Monoisotopic Mass98.07316 Da
IUPAC Name2-methylpent-4-enal
Traditional Name2-methylpent-4-enal
CAS Registry NumberNot Available
SMILES
CC(CC=C)C=O
InChI Identifier
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3
InChI KeyRCQKLWAPRHHRNN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Medicago sativaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic oxides  
Sub ClassNot Available
Direct ParentOrganic oxides  
Alternative Parents
Substituents
  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.21ALOGPS
logP1.45ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)16.33ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.17 m³·mol⁻¹ChemAxon
Polarizability11.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030332  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002175  
KNApSAcK IDNot Available
Chemspider ID454770  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521355  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]