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Showing NP-Card for Dodecanal dimethyl acetal (NP0338419)

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Record Information
Version2.0
Created at2024-09-11 15:22:15 UTC
Updated at2024-09-11 15:22:15 UTC
NP-MRD IDNP0338419
Secondary Accession NumbersNone
Natural Product Identification
Common NameDodecanal dimethyl acetal
DescriptionDodecanal dimethyl acetal, also known as 1,1-dimethoxy-dodecane or lauraldehyde, dimethyl acetal, 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. Dodecanal dimethyl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). Dodecanal dimethyl acetal is a mild, fresh, and green tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338419 (Dodecanal dimethyl acetal)


  Mrv0541 05061306252D          

 16 15  0  0  0  0            999 V2000
   -0.1657   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
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3D MOL for NP0338419 (Dodecanal dimethyl acetal)

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3D SDF for NP0338419 (Dodecanal dimethyl acetal)

  Mrv0541 05061306252D          

 16 15  0  0  0  0            999 V2000
   -0.1657   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(15-2)16-3/h14H,4-13H2,1-3H3

> <INCHI_KEY>
AJUWUYJULVYGRA-UHFFFAOYSA-N

> <FORMULA>
C14H30O2

> <MOLECULAR_WEIGHT>
230.3868

> <EXACT_MASS>
230.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.468942806548625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxydodecane

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.055198865666667

> <ALOGPS_LOGS>
-5.65

> <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>
69.5856

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxydodecane

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338419 (Dodecanal dimethyl acetal)
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PDB for NP0338419 (Dodecanal dimethyl acetal)
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      -0.309 -11.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.862 -14.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.989 -11.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.146 -10.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.765 -11.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.929 -12.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.384 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.549 -13.011   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.004 -12.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.168 -13.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.623 -13.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.787 -14.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.242 -13.515   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.407 -14.524   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.533 -12.003   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15    2   14                                                       
CONECT   16    3   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0338419 (Dodecanal dimethyl acetal)
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SMILES for NP0338419 (Dodecanal dimethyl acetal)
CCCCCCCCCCCC(OC)OC
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INCHI for NP0338419 (Dodecanal dimethyl acetal)
InChI=1S/C14H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(15-2)16-3/h14H,4-13H2,1-3H3
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Synonyms
ValueSource
1,1-Dimethoxy-dodecaneHMDB
1,1-DimethoxydodecaneHMDB
Laural dimethyl acetalHMDB
Lauraldehyde, dimethyl acetalHMDB
N-Dodecanal dimethyl acetalHMDB
Chemical FormulaC14H30O2
Average Mass230.3868 Da
Monoisotopic Mass230.22458 Da
IUPAC Name1,1-dimethoxydodecane
Traditional Name1,1-dimethoxydodecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(OC)OC
InChI Identifier
InChI=1S/C14H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(15-2)16-3/h14H,4-13H2,1-3H3
InChI KeyAJUWUYJULVYGRA-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
logP5.06ALOGPS
logP5.06ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity69.59 m³·mol⁻¹ChemAxon
Polarizability30.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032246  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009338  
KNApSAcK IDNot Available
Chemspider ID76281  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound84559  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available