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Showing NP-Card for 2-Isopropyl-5-methyl-2-hexenal (NP0048700)

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Record Information
Version2.0
Created at2022-03-17 21:00:49 UTC
Updated at2022-03-17 21:00:49 UTC
NP-MRD IDNP0048700
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Isopropyl-5-methyl-2-hexenal
Description2-Isopropyl-5-methyl-2-hexenal, also known as isodihydroavandulyl aldehyde or 2,6-dimethyl-3-formyl-3-heptene, 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. 2-Isopropyl-5-methyl-2-hexenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Isopropyl-5-methyl-2-hexenal is a blueberry, green, and herbal tasting compound. Outside of the human body, 2-Isopropyl-5-methyl-2-hexenal has been detected, but not quantified in, a few different foods, such as cereals and cereal products, cocoa and cocoa products, and fruits. This could make 2-isopropyl-5-methyl-2-hexenal a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048700 (2-Isopropyl-5-methyl-2-hexenal)


  Mrv0541 02241218222D          

 11 10  0  0  0  0            999 V2000
   -1.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for NP0048700 (2-Isopropyl-5-methyl-2-hexenal)

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3D SDF for NP0048700 (2-Isopropyl-5-methyl-2-hexenal)

  Mrv0541 02241218222D          

 11 10  0  0  0  0            999 V2000
   -1.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048700

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+

> <INCHI_KEY>
IOLQAHFPDADCHJ-UXBLZVDNSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.886633512032418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-5-methyl-2-(propan-2-yl)hex-2-enal

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.0642607120000003

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366671613231055

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.2968

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-isopropyl-5-methylhex-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048700 (2-Isopropyl-5-methyl-2-hexenal)
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PDB for NP0048700 (2-Isopropyl-5-methyl-2-hexenal)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.669   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.332   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.003   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.664   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.003  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.664   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.669   2.310   0.000  0.00  0.00           C+0
CONECT    1    2   10   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    8    9                                                  
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0048700 (2-Isopropyl-5-methyl-2-hexenal)
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SMILES for NP0048700 (2-Isopropyl-5-methyl-2-hexenal)
CC(C)C\C=C(/C=O)C(C)C
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INCHI for NP0048700 (2-Isopropyl-5-methyl-2-hexenal)
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+
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Synonyms
ValueSource
(2E)-2-Isopropyl-5-methyl-2-hexenalHMDB
2,6-Dimethyl-3-formyl-3-hepteneHMDB
2-Isopropyl-3-isobutylacroleinHMDB
2-Isopropyl-5-methyl-2-hexen-1-alHMDB
2-Isopropyl-5-methylhex-2-enalHMDB
5-Methyl-2-(1-methylethyl)-2-hexen-1-alHMDB
5-Methyl-2-(1-methylethyl)-2-hexenalHMDB
5-Methyl-2-(1-methylethyl)-2-hexenal, 9ciHMDB
alpha-Isopropyl-beta-isobutylacroleinHMDB
cis-5-Methyl-2-isopropyl-2-hexen-1-alHMDB
FEMA 3406HMDB
Isodihydroavandulyl aldehydeHMDB
Isodihydrolavandulyl aldehydeHMDB
Isodihydrovandulyl aldehydeHMDB
trans-5-Methyl-2-isopropyl-2-hexen-1-alHMDB
Chemical FormulaC10H18O
Average Mass154.2493 Da
Monoisotopic Mass154.13577 Da
IUPAC Name(2Z)-5-methyl-2-(propan-2-yl)hex-2-enal
Traditional Name(2Z)-2-isopropyl-5-methylhex-2-enal
CAS Registry Number35158-25-9
SMILES
CC(C)C\C=C(/C=O)C(C)C
InChI Identifier
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+
InChI KeyIOLQAHFPDADCHJ-UXBLZVDNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Theobroma cacaoFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.39ALOGPS
logP3.06ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability18.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037161  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016156  
KNApSAcK IDNot Available
Chemspider ID10301919  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5892299  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available