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Showing NP-Card for Fliederaldehyde (NP0338019)

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Record Information
Version2.0
Created at2024-09-11 13:29:16 UTC
Updated at2024-09-11 13:29:16 UTC
NP-MRD IDNP0338019
Secondary Accession NumbersNone
Natural Product Identification
Common NameFliederaldehyde
DescriptionFliederaldehyde belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on Fliederaldehyde.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338019 (Fliederaldehyde)


  Mrv2104 05262316012D          

 12 12  0  0  0  0            999 V2000
    1.4021    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0338019 (Fliederaldehyde)

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3D SDF for NP0338019 (Fliederaldehyde)

  Mrv2104 05262316012D          

 12 12  0  0  0  0            999 V2000
    1.4021    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=O)C1CCC(C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3

> <INCHI_KEY>
YPZQHCLBLRWNMJ-UHFFFAOYNA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.962492461559087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-ethenyl-5-methyloxolan-2-yl)propanal

> <JCHEM_LOGP>
1.7610736039999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.160236983074892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.217793201729883

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.1279

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lilac aldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338019 (Fliederaldehyde)
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PDB for NP0338019 (Fliederaldehyde)
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       2.617   2.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.766   3.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.766  -0.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.420  -1.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.270  -3.065   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.077  -3.663   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.523   2.766   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.271   1.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.168   0.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.271  -1.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.224  -0.523   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.224   0.972   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    1    7    9   12                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0338019 (Fliederaldehyde)
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SMILES for NP0338019 (Fliederaldehyde)
CC(C=O)C1CCC(C)(O1)C=C
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INCHI for NP0338019 (Fliederaldehyde)
InChI=1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3
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View in JSmol
Synonyms
ValueSource
2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propanalChEBI
Chemical FormulaC10H16O2
Average Mass168.2360 Da
Monoisotopic Mass168.11503 Da
IUPAC Name2-(5-ethenyl-5-methyloxolan-2-yl)propanal
Traditional Namelilac aldehyde
CAS Registry NumberNot Available
SMILES
CC(C=O)C1CCC(C)(O1)C=C
InChI Identifier
InChI=1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3
InChI KeyYPZQHCLBLRWNMJ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrahydrofurans  
Sub ClassNot Available
Direct ParentTetrahydrofurans  
Alternative Parents
Substituents
  • Tetrahydrofuran
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP1.76ChemAxon
pKa (Strongest Acidic)17.16ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.13 m³·mol⁻¹ChemAxon
Polarizability18.96 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 IDC00001316  
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 ID25038  
Good Scents IDNot Available
References
General References