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Showing NP-Card for 4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde (NP0201939)

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Record Information
Version2.0
Created at2022-09-04 21:03:52 UTC
Updated at2022-09-04 21:03:52 UTC
NP-MRD IDNP0201939
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde
Description28090-12-2 Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde is found in Clausena anisata, Myriactis humilis and Peniophora polygonia. 28090-12-2 Is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0201939 (4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde)


  Mrv1533004161523292D          

 14 14  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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    0.8250    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
    0.7145   -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
    1.4289   -1.6500    0.0000 O   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
    0.0000    0.8250    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
Download

3D MOL for NP0201939 (4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.7684   -1.0383    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    0.2434    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.4817    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.2867   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.9456   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -1.2980   -0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.6781   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.5155   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    1.0212   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.3483    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    0.8718    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    1.9724   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.8620    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.3625    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -0.8829    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -1.8029    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -1.4709   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    1.4892    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    1.5851    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    2.3744    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    1.2233   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.7927   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.9296   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.0632   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    1.9748   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    0.3302    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.3996    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -2.3183    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for NP0201939 (4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde)


  Mrv1533004161523292D          

 14 14  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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    0.8250    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
    0.7145   -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
    1.4289   -1.6500    0.0000 O   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
    0.0000    0.8250    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-7,9H,8H2,1-2H3

> <INCHI_KEY>
ZCAMZJYDORGUOV-UHFFFAOYSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.242

> <EXACT_MASS>
190.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.40853724646678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.8893229846666677

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.870195963575537

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.2234

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0201939 (4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde)

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PDB for NP0201939 (4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6                                                       
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0201939 (4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde)
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SMILES for NP0201939 (4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde)
CC(C)=CCOC1=CC=C(C=O)C=C1
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INCHI for NP0201939 (4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde)
InChI=1S/C12H14O2/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-7,9H,8H2,1-2H3
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View in JSmol
Synonyms
ValueSource
P-IsopentenyloxybenzaldehydeChEMBL
Chemical FormulaC12H14O2
Average Mass190.2420 Da
Monoisotopic Mass190.09938 Da
IUPAC Name4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde
Traditional Name4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)=CCOC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C12H14O2/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-7,9H,8H2,1-2H3
InChI KeyZCAMZJYDORGUOV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clausena anisataLOTUS Database
Myriactis humilisLOTUS Database
Peniophora polygoniaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassNot Available
Direct ParentPhenol ethers  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Benzoyl
    • 

  • Benzaldehyde
    • 

  • Aryl-aldehyde
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP2.8ALOGPS
logP2.89ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.22 m³·mol⁻¹ChemAxon
Polarizability21.41 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 Compound10921323  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]