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Showing NP-Card for 2-Nonanone propyleneglycol acetal (NP0333906)

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Record Information
Version2.0
Created at2024-09-09 21:12:29 UTC
Updated at2024-09-09 21:12:29 UTC
NP-MRD IDNP0333906
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Nonanone propyleneglycol acetal
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333906 (2-Nonanone propyleneglycol acetal)


  Mrv2104 05242323442D          

 14 14  0  0  0  0            999 V2000
    1.6309    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    4.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382    3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  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  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for NP0333906 (2-Nonanone propyleneglycol acetal)

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3D SDF for NP0333906 (2-Nonanone propyleneglycol acetal)

  Mrv2104 05242323442D          

 14 14  0  0  0  0            999 V2000
    1.6309    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    4.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382    3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  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  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1(C)OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1/C12H24O2/c1-4-5-6-7-8-9-12(3)13-10-11(2)14-12/h11H,4-10H2,1-3H3

> <INCHI_KEY>
AEGTXRAMXBTODF-UHFFFAOYNA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.322

> <EXACT_MASS>
200.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.286092018101265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptyl-2,4-dimethyl-1,3-dioxolane

> <JCHEM_LOGP>
3.7700370126666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059373324778239

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
58.65320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-heptyl-2,4-dimethyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333906 (2-Nonanone propyleneglycol acetal)
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PDB for NP0333906 (2-Nonanone propyleneglycol acetal)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       3.044   5.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.711   8.699   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.515   6.972   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.378   4.823   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.712   5.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.045   4.823   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.379   5.593   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.713   4.823   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.046   5.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.060   9.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.204   8.378   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.046   7.133   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.726   8.639   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.578   6.972   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10   11   13                                                       
CONECT   11    2   10   14                                                  
CONECT   12    3    9   13   14                                             
CONECT   13   10   12                                                       
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0333906 (2-Nonanone propyleneglycol acetal)
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SMILES for NP0333906 (2-Nonanone propyleneglycol acetal)
CCCCCCCC1(C)OCC(C)O1
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INCHI for NP0333906 (2-Nonanone propyleneglycol acetal)
InChI=1/C12H24O2/c1-4-5-6-7-8-9-12(3)13-10-11(2)14-12/h11H,4-10H2,1-3H3
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SynonymsNot Available
Chemical FormulaC12H24O2
Average Mass200.3220 Da
Monoisotopic Mass200.17763 Da
IUPAC Name2-heptyl-2,4-dimethyl-1,3-dioxolane
Traditional Name2-heptyl-2,4-dimethyl-1,3-dioxolane
CAS Registry NumberNot Available
SMILES
CCCCCCCC1(C)OCC(C)O1
InChI Identifier
InChI=1/C12H24O2/c1-4-5-6-7-8-9-12(3)13-10-11(2)14-12/h11H,4-10H2,1-3H3
InChI KeyAEGTXRAMXBTODF-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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentKetals  
Alternative Parents
Substituents
  • Ketal
    • 

  • Meta-dioxolane
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP3.77ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.65 m³·mol⁻¹ChemAxon
Polarizability25.29 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available