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Showing NP-Card for 3-Phenyl-4-pentenal (NP0337907)

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Record Information
Version2.0
Created at2024-09-11 12:59:12 UTC
Updated at2024-09-11 12:59:12 UTC
NP-MRD IDNP0337907
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Phenyl-4-pentenal
Description Based on a literature review very few articles have been published on 3-Phenyl-4-pentenal.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337907 (3-Phenyl-4-pentenal)


  Mrv2104 05262315312D          

 12 12  0  0  0  0            999 V2000
   -1.7866   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for NP0337907 (3-Phenyl-4-pentenal)

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3D SDF for NP0337907 (3-Phenyl-4-pentenal)

  Mrv2104 05262315312D          

 12 12  0  0  0  0            999 V2000
   -1.7866   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337907

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2

> <INCHI_KEY>
XQTAGXUFCZLHIQ-UHFFFAOYNA-N

> <FORMULA>
C11H12O

> <MOLECULAR_WEIGHT>
160.216

> <EXACT_MASS>
160.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06025155314531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylpent-4-enal

> <JCHEM_LOGP>
2.3245462929999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.008706580553536

> <JCHEM_PKA_STRONGEST_BASIC>
-6.965042553499337

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.23490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-4-pentenal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337907 (3-Phenyl-4-pentenal)
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PDB for NP0337907 (3-Phenyl-4-pentenal)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.335  -1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667  -2.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.335  -2.694   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    6                                                       
CONECT    5    3    8   12                                                  
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    5   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0337907 (3-Phenyl-4-pentenal)
Download
SMILES for NP0337907 (3-Phenyl-4-pentenal)
C=CC(CC=O)C1=CC=CC=C1
Download
INCHI for NP0337907 (3-Phenyl-4-pentenal)
InChI=1/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H12O
Average Mass160.2160 Da
Monoisotopic Mass160.08882 Da
IUPAC Name3-phenylpent-4-enal
Traditional Name3-phenyl-4-pentenal
CAS Registry NumberNot Available
SMILES
C=CC(CC=O)C1=CC=CC=C1
InChI Identifier
InChI=1/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChI KeyXQTAGXUFCZLHIQ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.32ChemAxon
pKa (Strongest Acidic)18.01ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.23 m³·mol⁻¹ChemAxon
Polarizability18.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available