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Showing NP-Card for (2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal (NP0229082)

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Record Information
Version2.0
Created at2022-09-06 08:59:46 UTC
Updated at2022-09-06 08:59:46 UTC
NP-MRD IDNP0229082
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal
Description(2E,4S)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. (2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal is found in Achillea fragrantissima. Based on a literature review very few articles have been published on (2E,4S)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0229082 ((2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal)


  Mrv1652309062210592D          

 12 11  0  0  1  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
Download

3D MOL for NP0229082 ((2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -0.0327    0.4264    2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -0.2006    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.3878    0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5862    0.8907   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    0.5010   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -0.4824    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    1.1329   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    1.9944   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.3095   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    0.6202   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -1.5025   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.7105    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -0.0486    3.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.4667    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -1.2547    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    1.3642    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    1.6681   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.2695    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.6153    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.5357    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.8600   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    0.6030   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    1.6534   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    0.4474   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.7567   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -2.3654   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -1.3177   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -1.6471    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  7  1  0
  7  8  2  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  4 17  1  0
  3 16  1  1
  2 15  1  0
  1 13  1  0
  1 14  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
M  END
Download

3D SDF for NP0229082 ((2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal)


  Mrv1652309062210592D          

 12 11  0  0  1  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(C=O)=C/[C@H](C=C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-5-9(10(3,4)12)6-8(2)7-11/h5-7,9,12H,1H2,2-4H3/b8-6+/t9-/m0/s1

> <INCHI_KEY>
NGPWEYGKCMBALU-ORZBULNSSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90575888739167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4S)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal

> <JCHEM_LOGP>
1.3671117706666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.22496916322748

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9507104754715788

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.099999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0229082 ((2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal)

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PDB for NP0229082 ((2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.206   1.897   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0229082 ((2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal)
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SMILES for NP0229082 ((2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal)
C\C(C=O)=C/[C@H](C=C)C(C)(C)O
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INCHI for NP0229082 ((2e,4s)-4-(2-hydroxypropan-2-yl)-2-methylhexa-2,5-dienal)
InChI=1S/C10H16O2/c1-5-9(10(3,4)12)6-8(2)7-11/h5-7,9,12H,1H2,2-4H3/b8-6+/t9-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O2
Average Mass168.2360 Da
Monoisotopic Mass168.11503 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C\C(C=O)=C/[C@H](C=C)C(C)(C)O
InChI Identifier
InChI=1S/C10H16O2/c1-5-9(10(3,4)12)6-8(2)7-11/h5-7,9,12H,1H2,2-4H3/b8-6+/t9-/m0/s1
InChI KeyNGPWEYGKCMBALU-ORZBULNSSA-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
Achillea fragrantissimaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentMedium-chain aldehydes  
Alternative Parents
Substituents
  • Medium-chain aldehyde
    • 

  • Tertiary alcohol
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID75143403  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162993263  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]