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Showing NP-Card for (±)-2-Methyl-4-phenylbutanal (NP0335724)

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Record Information
Version2.0
Created at2024-09-11 02:55:53 UTC
Updated at2024-09-11 02:55:53 UTC
NP-MRD IDNP0335724
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-2-Methyl-4-phenylbutanal
Description Based on a literature review very few articles have been published on (±)-2-Methyl-4-phenylbutanal.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335724 ((±)-2-Methyl-4-phenylbutanal)


  Mrv2104 05262305282D          

 12 12  0  0  0  0            999 V2000
   -1.0672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  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 NP0335724 ((±)-2-Methyl-4-phenylbutanal)

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3D SDF for NP0335724 ((±)-2-Methyl-4-phenylbutanal)

  Mrv2104 05262305282D          

 12 12  0  0  0  0            999 V2000
   -1.0672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  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>
NP0335724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

> <INCHI_KEY>
RLFLIPVJQTWXKR-UHFFFAOYNA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.232

> <EXACT_MASS>
162.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.91527714359321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenylbutanal

> <JCHEM_LOGP>
2.8845014613333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.954806773121057

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014522808422033

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.21670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-phenylbutyraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335724 ((±)-2-Methyl-4-phenylbutanal)
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PDB for NP0335724 ((±)-2-Methyl-4-phenylbutanal)
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      -1.992   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.657  -0.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.670   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.005  -0.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.332   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.005  -2.306   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.667  -0.768   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.992   1.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.327   2.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.667   1.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.327  -0.768   0.000  0.00  0.00           C+0
CONECT    1    2    8   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0335724 ((±)-2-Methyl-4-phenylbutanal)
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SMILES for NP0335724 ((±)-2-Methyl-4-phenylbutanal)
CC(CCC1=CC=CC=C1)C=O
Download
INCHI for NP0335724 ((±)-2-Methyl-4-phenylbutanal)
InChI=1/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14O
Average Mass162.2320 Da
Monoisotopic Mass162.10447 Da
IUPAC Name2-methyl-4-phenylbutanal
Traditional Name2-methyl-4-phenylbutyraldehyde
CAS Registry NumberNot Available
SMILES
CC(CCC1=CC=CC=C1)C=O
InChI Identifier
InChI=1/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChI KeyRLFLIPVJQTWXKR-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
logP2.88ChemAxon
pKa (Strongest Acidic)17.95ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.22 m³·mol⁻¹ChemAxon
Polarizability18.92 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