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Showing NP-Card for 1,1-Diethoxy-2,6-nonadiene (NP0336130)

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Record Information
Version2.0
Created at2024-09-11 04:52:29 UTC
Updated at2024-09-11 04:52:29 UTC
NP-MRD IDNP0336130
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-Diethoxy-2,6-nonadiene
Description1,1-Diethoxy-2,6-nonadiene, also known as fema 3378, belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Diethoxy-2,6-nonadiene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336130 (1,1-Diethoxy-2,6-nonadiene)


  Mrv0541 05061310122D          

 15 14  0  0  0  0            999 V2000
   -0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0336130 (1,1-Diethoxy-2,6-nonadiene)

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3D SDF for NP0336130 (1,1-Diethoxy-2,6-nonadiene)

  Mrv0541 05061310122D          

 15 14  0  0  0  0            999 V2000
   -0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(OCC)\C=C/CC\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7-,12-11-

> <INCHI_KEY>
GCIRJCKOUVCUBZ-MQEUWQHPSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.3285

> <EXACT_MASS>
212.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.020774778316117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6Z)-1,1-diethoxynona-2,6-diene

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.095874392666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.038960870532635

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.24860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z)-1,1-diethoxynona-2,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336130 (1,1-Diethoxy-2,6-nonadiene)
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PDB for NP0336130 (1,1-Diethoxy-2,6-nonadiene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.127  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.461  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.461  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.127  -7.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.206  -6.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -7.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2   14                                                       
CONECT    6    3   15                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14    5   13                                                       
CONECT   15    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0336130 (1,1-Diethoxy-2,6-nonadiene)
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SMILES for NP0336130 (1,1-Diethoxy-2,6-nonadiene)
CCOC(OCC)\C=C/CC\C=C/CC
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INCHI for NP0336130 (1,1-Diethoxy-2,6-nonadiene)
InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7-,12-11-
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Synonyms
ValueSource
FEMA 3378HMDB
Chemical FormulaC13H24O2
Average Mass212.3285 Da
Monoisotopic Mass212.17763 Da
IUPAC Name(2Z,6Z)-1,1-diethoxynona-2,6-diene
Traditional Name(2Z,6Z)-1,1-diethoxynona-2,6-diene
CAS Registry NumberNot Available
SMILES
CCOC(OCC)\C=C/CC\C=C/CC
InChI Identifier
InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7-,12-11-
InChI KeyGCIRJCKOUVCUBZ-MQEUWQHPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentAcetals  
Alternative Parents
Substituents
  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP4.58ALOGPS
logP4.1ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity67.25 m³·mol⁻¹ChemAxon
Polarizability26.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038078  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017290  
KNApSAcK IDNot Available
Chemspider ID20143209  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20838796  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available