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Showing NP-Card for 1,1-Diethoxypentane (NP0336669)

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Record Information
Version2.0
Created at2024-09-11 07:20:24 UTC
Updated at2024-09-11 07:20:24 UTC
NP-MRD IDNP0336669
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-Diethoxypentane
Description1,1-Diethoxypentane 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-Diethoxypentane is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,1-Diethoxypentane has been detected, but not quantified in, evergreen blackberries and fruits. This could make 1,1-diethoxypentane a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336669 (1,1-Diethoxypentane)


  Mrv0541 05061310252D          

 11 10  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    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
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0336669 (1,1-Diethoxypentane)

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3D SDF for NP0336669 (1,1-Diethoxypentane)

  Mrv0541 05061310252D          

 11 10  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    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
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3

> <INCHI_KEY>
XCWKYQWOLSOBCC-UHFFFAOYSA-N

> <FORMULA>
C9H20O2

> <MOLECULAR_WEIGHT>
160.2539

> <EXACT_MASS>
160.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.153595473293052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-diethoxypentane

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.6568341199999996

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.013972294276433

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
46.875800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-diethoxypentane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336669 (1,1-Diethoxypentane)
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PDB for NP0336669 (1,1-Diethoxypentane)
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      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.620   5.335   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2   10                                                       
CONECT    6    3   11                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9                                                       
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0336669 (1,1-Diethoxypentane)
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SMILES for NP0336669 (1,1-Diethoxypentane)
CCCCC(OCC)OCC
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INCHI for NP0336669 (1,1-Diethoxypentane)
InChI=1S/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H20O2
Average Mass160.2539 Da
Monoisotopic Mass160.14633 Da
IUPAC Name1,1-diethoxypentane
Traditional Name1,1-diethoxypentane
CAS Registry NumberNot Available
SMILES
CCCCC(OCC)OCC
InChI Identifier
InChI=1S/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3
InChI KeyXCWKYQWOLSOBCC-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
logP2.58ALOGPS
logP2.66ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.88 m³·mol⁻¹ChemAxon
Polarizability20.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038393  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017744  
KNApSAcK IDNot Available
Chemspider ID69650  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77223  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available