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Showing NP-Card for 3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde (NP0057271)

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Record Information
Version2.0
Created at2022-04-28 02:45:35 UTC
Updated at2022-04-28 02:45:35 UTC
NP-MRD IDNP0057271
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde
Description90052-91-8 Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde is found in Tagetes minuta . 90052-91-8 Is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057271 (3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde)


  Mrv1533004171501332D          

 12 12  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  2  0  0  0  0
M  END
Download

3D MOL for NP0057271 (3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8075    0.5958   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    0.2720   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.1489   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.4475    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.0647   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    0.0869    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -1.1486   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529    0.7919    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.7631    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.9224    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -2.1405    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -3.1694    1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.3534    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -0.2972   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.0580   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    2.1926   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    1.3460   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    1.9065    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -0.2458    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.8592   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.8297   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -1.6646   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806    1.8470    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    0.1998    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.9065   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -2.1769    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2 10  2  0
 10  9  1  0
 10 11  1  0
 11 12  2  0
  9  4  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  6 19  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  5 17  1  0
  5 18  1  0
  3 16  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
 11 26  1  0
M  END
Download

3D SDF for NP0057271 (3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde)


  Mrv1533004171501332D          

 12 12  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0057271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1=CC(C)=C(O1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-7(2)4-9-5-8(3)10(6-11)12-9/h5-7H,4H2,1-3H3

> <INCHI_KEY>
QMLNYDORMWTLNR-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00191557828748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(2-methylpropyl)furan-2-carbaldehyde

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.713087673333334

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86769763410777

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
48.897400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-(2-methylpropyl)furan-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0057271 (3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde)

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PDB for NP0057271 (3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0057271 (3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde)
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SMILES for NP0057271 (3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde)
CC(C)CC1=CC(C)=C(O1)C=O
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INCHI for NP0057271 (3-Methyl-5-(2-methylpropyl)-2-furancarboxaldehyde)
InChI=1S/C10H14O2/c1-7(2)4-9-5-8(3)10(6-11)12-9/h5-7H,4H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O2
Average Mass166.2200 Da
Monoisotopic Mass166.09938 Da
IUPAC Name3-methyl-5-(2-methylpropyl)furan-2-carbaldehyde
Traditional Name3-methyl-5-(2-methylpropyl)furan-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)CC1=CC(C)=C(O1)C=O
InChI Identifier
InChI=1S/C10H14O2/c1-7(2)4-9-5-8(3)10(6-11)12-9/h5-7H,4H2,1-3H3
InChI KeyQMLNYDORMWTLNR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tagetes minutaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl-aldehydes  
Alternative Parents
Substituents
  • Aryl-aldehyde
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.71ALOGPS
logP2.71ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.9 m³·mol⁻¹ChemAxon
Polarizability19 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 Compound71430550  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available