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Showing NP-Card for Citral propylene glycol acetal (NP0337570)

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Record Information
Version2.0
Created at2024-09-11 11:25:40 UTC
Updated at2024-09-11 11:25:40 UTC
NP-MRD IDNP0337570
Secondary Accession NumbersNone
Natural Product Identification
Common NameCitral propylene glycol acetal
Description Based on a literature review very few articles have been published on Citral propylene glycol acetal.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337570 (Citral propylene glycol acetal)


  Mrv2104 05262313572D          

 15 15  0  0  0  0            999 V2000
    2.6398    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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 NP0337570 (Citral propylene glycol acetal)

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3D SDF for NP0337570 (Citral propylene glycol acetal)

  Mrv2104 05262313572D          

 15 15  0  0  0  0            999 V2000
    2.6398    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC(O1)\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+

> <INCHI_KEY>
DWZRENGNFQNWQZ-DHZHZOJONA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.317

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.860959796281836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane

> <JCHEM_LOGP>
3.669462443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.068104170809671

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
64.1642

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337570 (Citral propylene glycol acetal)
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PDB for NP0337570 (Citral propylene glycol acetal)
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       4.928   0.629   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.442   0.228   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.442  -1.312   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.928  -1.874   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.895  -0.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.107  -2.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.775  -1.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.562  -2.081   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.775   0.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.892  -1.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.228  -2.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.558  -1.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.895  -2.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.558   0.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.438   2.081   0.000  0.00  0.00           C+0
CONECT    1    2    5   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0337570 (Citral propylene glycol acetal)
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SMILES for NP0337570 (Citral propylene glycol acetal)
CC1COC(O1)\C=C(/C)CCC=C(C)C
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INCHI for NP0337570 (Citral propylene glycol acetal)
InChI=1/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H22O2
Average Mass210.3170 Da
Monoisotopic Mass210.16198 Da
IUPAC Name2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane
Traditional Name2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane
CAS Registry NumberNot Available
SMILES
CC1COC(O1)\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+
InChI KeyDWZRENGNFQNWQZ-DHZHZOJONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.67ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.16 m³·mol⁻¹ChemAxon
Polarizability25.86 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