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Showing NP-Card for 8,8-Diethoxy-2,6-dimethyl-2-octanol (NP0336851)

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Record Information
Version2.0
Created at2024-09-11 08:07:34 UTC
Updated at2024-09-11 08:07:34 UTC
NP-MRD IDNP0336851
Secondary Accession NumbersNone
Natural Product Identification
Common Name8,8-Diethoxy-2,6-dimethyl-2-octanol
Description Based on a literature review very few articles have been published on 8,8-Diethoxy-2,6-dimethyl-2-octanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336851 (8,8-Diethoxy-2,6-dimethyl-2-octanol)


  Mrv2104 05262310392D          

 17 16  0  0  0  0            999 V2000
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.8414    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
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
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3D MOL for NP0336851 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

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3D SDF for NP0336851 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

  Mrv2104 05262310392D          

 17 16  0  0  0  0            999 V2000
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.8414    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
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(CC(C)CCCC(C)(C)O)OCC

> <INCHI_IDENTIFIER>
InChI=1/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3

> <INCHI_KEY>
XOJDKWNFMFCXNE-UHFFFAOYNA-N

> <FORMULA>
C14H30O3

> <MOLECULAR_WEIGHT>
246.391

> <EXACT_MASS>
246.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
30.30419824701922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8-diethoxy-2,6-dimethyloctan-2-ol

> <JCHEM_LOGP>
3.0934636226666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530768509346746

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2536871061623773

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
71.61210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8,8-diethoxy-2,6-dimethyloctan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336851 (8,8-Diethoxy-2,6-dimethyl-2-octanol)
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PDB for NP0336851 (8,8-Diethoxy-2,6-dimethyl-2-octanol)
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      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.366   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.034   1.897   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   12                                                            
CONECT    4   14                                                            
CONECT    5   14                                                            
CONECT    6    1   16                                                       
CONECT    7    2   17                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    8   14                                                       
CONECT   11   12   13                                                       
CONECT   12    3    9   11                                                  
CONECT   13   11   16   17                                                  
CONECT   14    4    5   10   15                                             
CONECT   15   14                                                            
CONECT   16    6   13                                                       
CONECT   17    7   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0336851 (8,8-Diethoxy-2,6-dimethyl-2-octanol)
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SMILES for NP0336851 (8,8-Diethoxy-2,6-dimethyl-2-octanol)
CCOC(CC(C)CCCC(C)(C)O)OCC
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INCHI for NP0336851 (8,8-Diethoxy-2,6-dimethyl-2-octanol)
InChI=1/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3
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SynonymsNot Available
Chemical FormulaC14H30O3
Average Mass246.3910 Da
Monoisotopic Mass246.21949 Da
IUPAC Name8,8-diethoxy-2,6-dimethyloctan-2-ol
Traditional Name8,8-diethoxy-2,6-dimethyloctan-2-ol
CAS Registry NumberNot Available
SMILES
CCOC(CC(C)CCCC(C)(C)O)OCC
InChI Identifier
InChI=1/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3
InChI KeyXOJDKWNFMFCXNE-UHFFFAOYNA-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
logP3.09ChemAxon
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity71.61 m³·mol⁻¹ChemAxon
Polarizability30.3 ųChemAxon
Number of Rings0ChemAxon
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