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Showing NP-Card for 4-Isopropylphenylacetaldehyde (NP0338351)

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Record Information
Version2.0
Created at2024-09-11 15:01:46 UTC
Updated at2024-09-11 15:01:46 UTC
NP-MRD IDNP0338351
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Isopropylphenylacetaldehyde
Description4-Isopropylphenylacetaldehyde, also known as cumyl acetaldehyde or p-cymene-7-carboxaldehyde, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 4-Isopropylphenylacetaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Isopropylphenylacetaldehyde is an aldehydic, cortex, and cumin tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338351 (4-Isopropylphenylacetaldehyde)


  Mrv0541 05061312422D          

 12 12  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    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
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3D MOL for NP0338351 (4-Isopropylphenylacetaldehyde)

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3D SDF for NP0338351 (4-Isopropylphenylacetaldehyde)

  Mrv0541 05061312422D          

 12 12  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    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338351

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3

> <INCHI_KEY>
FSKGFRBHGXIDSA-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.99211007273667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.697387003666667

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.09303767116024

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04991040115346

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.63100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl phenylacetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338351 (4-Isopropylphenylacetaldehyde)
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PDB for NP0338351 (4-Isopropylphenylacetaldehyde)
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   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3    4    7                                                  
CONECT   11    5    6    9                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0338351 (4-Isopropylphenylacetaldehyde)
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SMILES for NP0338351 (4-Isopropylphenylacetaldehyde)
CC(C)C1=CC=C(CC=O)C=C1
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INCHI for NP0338351 (4-Isopropylphenylacetaldehyde)
InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
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View in JSmol
Synonyms
ValueSource
(p-Isopropylphenyl)-acetaldehydeHMDB
4-(1-Methylethyl)-benzeneacetaldehydeHMDB
4-(1-Methylethyl)benzeneacetaldehydeHMDB
4-(1-Methylethyl)benzeneacetaldehyde, 9ciHMDB
4-Isopropyl phenylacetaldehydeHMDB
CortexalHMDB
Cuminic acetaldehydeHMDB
Cumyl acetaldehydeHMDB
CumylacetaldehydeHMDB
FEMA 2954HMDB
Homocuminic aldehydeHMDB
p-Cymene-7-carboxaldehydeHMDB
p-Cymene-7-carboxaldehyde, 8ciHMDB
p-IsopropylphenylacetaldehydeHMDB
p-Isopropyl phenylacetaldehydeMeSH
Para-isopropyl phenylacetaldehydeMeSH
Chemical FormulaC11H14O
Average Mass162.2283 Da
Monoisotopic Mass162.10447 Da
IUPAC Name2-[4-(propan-2-yl)phenyl]acetaldehyde
Traditional Name4-isopropyl phenylacetaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC=C(CC=O)C=C1
InChI Identifier
InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
InChI KeyFSKGFRBHGXIDSA-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
  • P-cymene
    • 

  • Aromatic monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Phenylpropane
    • 

  • Phenylacetaldehyde
    • 

  • Cumene
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • 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
logP3.18ALOGPS
logP2.7ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.09ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.63 m³·mol⁻¹ChemAxon
Polarizability18.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041493  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021463  
KNApSAcK IDNot Available
Chemspider ID55291  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61359  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References