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Showing NP-Card for 2-Butyl-3-phenyl-2-propen-1-al (NP0337030)

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Record Information
Version2.0
Created at2024-09-11 08:57:59 UTC
Updated at2024-09-11 08:57:59 UTC
NP-MRD IDNP0337030
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Butyl-3-phenyl-2-propen-1-al
Description2-Butyl-3-phenyl-2-propen-1-al, also known as 2-(phenylmethylene)-hexanal or a-butylcinnamaldehyde, belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 2-Butyl-3-phenyl-2-propen-1-al is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Butyl-3-phenyl-2-propen-1-al is a floral, green, and herbal tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337030 (2-Butyl-3-phenyl-2-propen-1-al)


  Mrv0541 05061309412D          

 14 14  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
M  END
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3D MOL for NP0337030 (2-Butyl-3-phenyl-2-propen-1-al)

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3D SDF for NP0337030 (2-Butyl-3-phenyl-2-propen-1-al)

  Mrv0541 05061309412D          

 14 14  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C(C=O)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-

> <INCHI_KEY>
GFBCBQNBXRPRQD-RAXLEYEMSA-N

> <FORMULA>
C13H16O

> <MOLECULAR_WEIGHT>
188.2655

> <EXACT_MASS>
188.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.50740914013659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(phenylmethylidene)hexanal

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.7067264919999996

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.493933661644044

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
60.2946

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(phenylmethylidene)hexanal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337030 (2-Butyl-3-phenyl-2-propen-1-al)
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PDB for NP0337030 (2-Butyl-3-phenyl-2-propen-1-al)
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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   13                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10   12   13                                                       
CONECT   11   13   14                                                       
CONECT   12    8    9   10                                                  
CONECT   13    7   10   11                                                  
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0337030 (2-Butyl-3-phenyl-2-propen-1-al)
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SMILES for NP0337030 (2-Butyl-3-phenyl-2-propen-1-al)
CCCC\C(C=O)=C\C1=CC=CC=C1
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INCHI for NP0337030 (2-Butyl-3-phenyl-2-propen-1-al)
InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-
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Synonyms
ValueSource
2-(Phenylmethylene)-hexanalHMDB
2-(Phenylmethylene)hexanalHMDB
2-(Phenylmethylene)hexanal, 9ciHMDB
2-BenzylidenehexanalHMDB
a-ButylcinnamaldehydeHMDB
alpha-Butyl-beta-phenylacroleinHMDB
alpha-Butyl-cinnamaldehydeHMDB
alpha-ButylcinnamaldehydeHMDB
alpha-Butylcinnamic aldehydeHMDB
alpha-N-Butyl-beta-phenylacroleinHMDB
Butyl cinnamic aldehydeHMDB
FEMA 2191HMDB
Chemical FormulaC13H16O
Average Mass188.2655 Da
Monoisotopic Mass188.12012 Da
IUPAC Name(2Z)-2-(phenylmethylidene)hexanal
Traditional Name(2Z)-2-(phenylmethylidene)hexanal
CAS Registry NumberNot Available
SMILES
CCCC\C(C=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-
InChI KeyGFBCBQNBXRPRQD-RAXLEYEMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamaldehydes  
Sub ClassNot Available
Direct ParentCinnamaldehydes  
Alternative Parents
Substituents
  • Cinnamaldehyde
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.49ALOGPS
logP3.71ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.29 m³·mol⁻¹ChemAxon
Polarizability22.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037292  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016311  
KNApSAcK IDNot Available
Chemspider ID19540134  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5853596  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available