Np mrd loader

Showing NP-Card for 1,1-Dimethoxydecane (NP0336651)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 07:15:23 UTC
Updated at2024-09-11 07:15:24 UTC
NP-MRD IDNP0336651
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-Dimethoxydecane
Description1,1-Dimethoxydecane, also known as decylaldehyde dma or fema 2363, 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-Dimethoxydecane is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-Dimethoxydecane is a citrus, green, and herbal tasting compound. Outside of the human body, 1,1-Dimethoxydecane has been detected, but not quantified in, evergreen blackberries. This could make 1,1-dimethoxydecane a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336651 (1,1-Dimethoxydecane)


  Mrv0541 05061309422D          

 14 13  0  0  0  0            999 V2000
   -0.1496   -4.6581    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
    0.6430   -4.4293    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 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for NP0336651 (1,1-Dimethoxydecane)

Download
3D SDF for NP0336651 (1,1-Dimethoxydecane)

  Mrv0541 05061309422D          

 14 13  0  0  0  0            999 V2000
   -0.1496   -4.6581    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
    0.6430   -4.4293    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 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3

> <INCHI_KEY>
NCRNCSZWOOYBQF-UHFFFAOYSA-N

> <FORMULA>
C12H26O2

> <MOLECULAR_WEIGHT>
202.3336

> <EXACT_MASS>
202.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.235766663276735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxydecane

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.166061535666667

> <ALOGPS_LOGS>
-4.41

> <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>
60.3836

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane, 1,1-dimethoxy-

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336651 (1,1-Dimethoxydecane)
Download
PDB for NP0336651 (1,1-Dimethoxydecane)
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      -0.279  -8.695   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       1.200  -8.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.790  -8.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.899  -9.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.379  -9.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.489 -10.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.968 -10.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.078 -11.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.557 -10.831   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.667 -11.899   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.927  -9.336   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
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                                                       
CONECT   12   11   13   14                                                  
CONECT   13    2   12                                                       
CONECT   14    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Download
3D PDB for NP0336651 (1,1-Dimethoxydecane)
Download
SMILES for NP0336651 (1,1-Dimethoxydecane)
CCCCCCCCCC(OC)OC
Download
INCHI for NP0336651 (1,1-Dimethoxydecane)
InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
1,1-Dimethoxy-decaneHMDB
10,10-DimethoxydecaneHMDB
Aldehyde C-10 dimethylacetalHMDB
Capraldehyde dimethyl acetalHMDB
Decanal dimethyl acetalHMDB
Decanal, dimethyl acetalHMDB
Decanal, dimethyl acetal (8ci)HMDB
Decanal, dimethylacetalHMDB
Decylaldehyde dimethyl acetalHMDB
Decylaldehyde dimethylacetalHMDB
Decylaldehyde dmaHMDB
FEMA 2363HMDB
N-Decanal dimethyl acetalHMDB
Chemical FormulaC12H26O2
Average Mass202.3336 Da
Monoisotopic Mass202.19328 Da
IUPAC Name1,1-dimethoxydecane
Traditional Namedecane, 1,1-dimethoxy-
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(OC)OC
InChI Identifier
InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3
InChI KeyNCRNCSZWOOYBQF-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
logP4.1ALOGPS
logP4.17ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.38 m³·mol⁻¹ChemAxon
Polarizability26.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037310  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016329  
KNApSAcK IDNot Available
Chemspider ID22921  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24513  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available