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Showing NP-Card for 1,1-Dimethoxynonane (NP0337659)

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Record Information
Version2.0
Created at2024-09-11 11:48:51 UTC
Updated at2024-09-11 11:48:52 UTC
NP-MRD IDNP0337659
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-Dimethoxynonane
Description1,1-Dimethoxynonane 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-Dimethoxynonane is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-Dimethoxynonane is a citrus, floral, and fresh tasting compound. Outside of the human body, 1,1-Dimethoxynonane has been detected, but not quantified in, evergreen blackberries. This could make 1,1-dimethoxynonane a potential biomarker for the consumption of these foods. 1,1-Dimethoxynonane is used as a food additive ("EAFUS: Everything Added to Food in the United States. ").
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337659 (1,1-Dimethoxynonane)


  Mrv0541 05061307372D          

 13 12  0  0  0  0            999 V2000
    0.6430   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -6.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0337659 (1,1-Dimethoxynonane)

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3D SDF for NP0337659 (1,1-Dimethoxynonane)

  Mrv0541 05061307372D          

 13 12  0  0  0  0            999 V2000
    0.6430   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -6.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3

> <INCHI_KEY>
LYLVOCPDQAOQKL-UHFFFAOYSA-N

> <FORMULA>
C11H24O2

> <MOLECULAR_WEIGHT>
188.3071

> <EXACT_MASS>
188.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.431588809318885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxynonane

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.721492870666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993946512514199

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
55.7826

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxynonane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337659 (1,1-Dimethoxynonane)
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PDB for NP0337659 (1,1-Dimethoxynonane)
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       1.200  -8.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.147 -11.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.407  -8.909   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.790  -8.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.899  -9.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.379  -9.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.489 -10.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.968 -10.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.078 -11.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.557 -10.831   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.667 -11.899   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.927  -9.336   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12    2   11                                                       
CONECT   13    3   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0337659 (1,1-Dimethoxynonane)
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SMILES for NP0337659 (1,1-Dimethoxynonane)
CCCCCCCCC(OC)OC
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INCHI for NP0337659 (1,1-Dimethoxynonane)
InChI=1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3
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Synonyms
ValueSource
1,1-Dimethoxy-nonaneHMDB
1,1-Dimethoxynonane, 9ciHMDB
N-Nonanal dimethyl acetalHMDB
Nonanal dimethyl acetalHMDB
Chemical FormulaC11H24O2
Average Mass188.3071 Da
Monoisotopic Mass188.17763 Da
IUPAC Name1,1-dimethoxynonane
Traditional Name1,1-dimethoxynonane
CAS Registry NumberNot Available
SMILES
CCCCCCCCC(OC)OC
InChI Identifier
InChI=1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3
InChI KeyLYLVOCPDQAOQKL-UHFFFAOYSA-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
logP3.53ALOGPS
logP3.72ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.78 m³·mol⁻¹ChemAxon
Polarizability24.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034151  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012433  
KNApSAcK IDNot Available
Chemspider ID79223  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87813  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available