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Showing NP-Card for 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene (NP0336986)

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Record Information
Version2.0
Created at2024-09-11 08:45:49 UTC
Updated at2024-09-11 08:45:49 UTC
NP-MRD IDNP0336986
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
Description1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene, also known as citral dimethyl acetal or fema 2305, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene is a citric, floral, and green tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336986 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)


  Mrv0541 02241215532D          

 14 13  0  0  0  0            999 V2000
    1.7866    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for NP0336986 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

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3D SDF for NP0336986 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

  Mrv0541 02241215532D          

 14 13  0  0  0  0            999 V2000
    1.7866    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(OC)\C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-

> <INCHI_KEY>
ZSKAJFSSXURRGL-LUAWRHEFSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.252392062989017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.4244123616666666

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018670973470799

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
61.714400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336986 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)
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PDB for NP0336986 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.335   3.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.335   1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.667   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666   1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001   3.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.335   0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.335  -0.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.667  -1.541   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.667  -3.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.001  -1.541   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.001  -3.079   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0336986 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)
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SMILES for NP0336986 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)
COC(OC)\C=C(\C)CCC=C(C)C
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INCHI for NP0336986 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-
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Synonyms
ValueSource
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene, 9ciHMDB
Citral dimethyl acetalHMDB
FEMA 2305HMDB
Chemical FormulaC12H22O2
Average Mass198.3019 Da
Monoisotopic Mass198.16198 Da
IUPAC Name(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene
Traditional Name(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene
CAS Registry NumberNot Available
SMILES
COC(OC)\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-
InChI KeyZSKAJFSSXURRGL-LUAWRHEFSA-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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP3.13ALOGPS
logP3.42ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.71 m³·mol⁻¹ChemAxon
Polarizability24.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040361  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020090  
KNApSAcK IDNot Available
Chemspider ID4509326  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352436  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References