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Showing NP-Card for 3-(4-Isopropylphenyl)propanal (NP0337540)

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Record Information
Version2.0
Created at2024-09-11 11:18:10 UTC
Updated at2024-09-11 11:18:10 UTC
NP-MRD IDNP0337540
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(4-Isopropylphenyl)propanal
Description3-(4-Isopropylphenyl)propanal, also known as 3-(p-cumenyl)propionaldehyde or 4-(1-methylethyl)-benzenepropanal, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 3-(4-Isopropylphenyl)propanal is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-(4-Isopropylphenyl)propanal is a floral, fresh, and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337540 (3-(4-Isopropylphenyl)propanal)


  Mrv0541 05061308552D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289   -1.6500    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    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    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
    1.4289   -2.4750    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
    0.7145   -0.4125    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
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3D MOL for NP0337540 (3-(4-Isopropylphenyl)propanal)

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3D SDF for NP0337540 (3-(4-Isopropylphenyl)propanal)

  Mrv0541 05061308552D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289   -1.6500    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    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    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
    1.4289   -2.4750    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
    0.7145   -0.4125    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337540

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3

> <INCHI_KEY>
RLEFOSDUWZYGOS-UHFFFAOYSA-N

> <FORMULA>
C12H16O

> <MOLECULAR_WEIGHT>
176.2548

> <EXACT_MASS>
176.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.144009011654248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(propan-2-yl)phenyl]propanal

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.1419556686666663

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.300493681428112

> <JCHEM_PKA_STRONGEST_BASIC>
-6.95172544642181

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.232

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-isopropylphenyl)propanal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337540 (3-(4-Isopropylphenyl)propanal)
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PDB for NP0337540 (3-(4-Isopropylphenyl)propanal)
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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   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   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   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       1.334  -0.770   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  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9    3   13                                                       
CONECT   10    1    2   12                                                  
CONECT   11    4    5    6                                                  
CONECT   12    7    8   10                                                  
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0337540 (3-(4-Isopropylphenyl)propanal)
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SMILES for NP0337540 (3-(4-Isopropylphenyl)propanal)
CC(C)C1=CC=C(CCC=O)C=C1
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INCHI for NP0337540 (3-(4-Isopropylphenyl)propanal)
InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3
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Synonyms
ValueSource
3-(p-Cumenyl)propionaldehydeHMDB
3-(p-Isopropylphenyl)propionaldehydeHMDB
3-(p-Isopropylphenyl)propionaldeydeHMDB
3-p-Cumenyl-propionaldehydeHMDB
3-p-CumenylpropionaldehydeHMDB
4-(1-Methylethyl)-benzenepropanalHMDB
4-(1-Methylethyl)benzenepropanalHMDB
4-(1-Methylethyl)benzenepropanal, 9ciHMDB
CuminacetaldehydeHMDB
Cuminyl acetaldehydeHMDB
FEMA 2957HMDB
p-CymylpropanalHMDB
p-Isopropyl-hydrocinnamaldehydeHMDB
p-IsopropylhydrocinnamaldehydeHMDB
Chemical FormulaC12H16O
Average Mass176.2548 Da
Monoisotopic Mass176.12012 Da
IUPAC Name3-[4-(propan-2-yl)phenyl]propanal
Traditional Name3-(4-isopropylphenyl)propanal
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC=C(CCC=O)C=C1
InChI Identifier
InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3
InChI KeyRLEFOSDUWZYGOS-UHFFFAOYSA-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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAromatic monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • Aromatic monoterpenoid
    • 

  • P-cymene
    • 

  • Phenylpropane
    • 

  • Cumene
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Alpha-hydrogen 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
logP3.72ALOGPS
logP3.14ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability21.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036171  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015025  
KNApSAcK IDNot Available
Chemspider ID56405  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62654  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References