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Showing NP-Card for 1,1-Dimethoxy-trans-2-hexene (NP0338516)

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Record Information
Version2.0
Created at2024-09-11 15:50:57 UTC
Updated at2024-09-11 15:50:57 UTC
NP-MRD IDNP0338516
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-Dimethoxy-trans-2-hexene
Description1,1-Dimethoxy-trans-2-hexene, also known as (e)-1,1-dimethoxyhex-2-ene or (e)-2-hexenal, 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. 1,1-Dimethoxy-trans-2-hexene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-Dimethoxy-trans-2-hexene is an apple and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338516 (1,1-Dimethoxy-trans-2-hexene)


  Mrv0541 05061306252D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -1.2375   -0.7145    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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0338516 (1,1-Dimethoxy-trans-2-hexene)

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3D SDF for NP0338516 (1,1-Dimethoxy-trans-2-hexene)

  Mrv0541 05061306252D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -1.2375   -0.7145    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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338516

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+

> <INCHI_KEY>
OSVRJMZINDGZFB-VOTSOKGWSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.073042780762425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1,1-dimethoxyhex-2-ene

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.410474145

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018600232481018

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
42.83180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1,1-dimethoxyhex-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338516 (1,1-Dimethoxy-trans-2-hexene)
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PDB for NP0338516 (1,1-Dimethoxy-trans-2-hexene)
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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    2    8                                                       
CONECT   10    3    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0338516 (1,1-Dimethoxy-trans-2-hexene)
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SMILES for NP0338516 (1,1-Dimethoxy-trans-2-hexene)
CCC\C=C\C(OC)OC
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INCHI for NP0338516 (1,1-Dimethoxy-trans-2-hexene)
InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+
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Synonyms
ValueSource
(e)-1,1-Dimethoxyhex-2-eneHMDB
(e)-2-Hexenal, dimethyl acetalHMDB
1,1-Dimethoxy-(2E)-2-hexeneHMDB
1,1-Dimethoxy-(e)-2-hexeneHMDB
2-Hexenal, dimethyl acetal, (e)- (8ci)HMDB
4-Methylumbelliferyl heptanoateHMDB
Dimethyl acetal(e)-2-hexenalHMDB
trans-2-Hexen-1-al dimethyl acetalHMDB
trans-2-Hexenal dimethyl acetalHMDB
Chemical FormulaC8H16O2
Average Mass144.2114 Da
Monoisotopic Mass144.11503 Da
IUPAC Name(2E)-1,1-dimethoxyhex-2-ene
Traditional Name(2E)-1,1-dimethoxyhex-2-ene
CAS Registry NumberNot Available
SMILES
CCC\C=C\C(OC)OC
InChI Identifier
InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+
InChI KeyOSVRJMZINDGZFB-VOTSOKGWSA-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
logP2.05ALOGPS
logP2.41ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.83 m³·mol⁻¹ChemAxon
Polarizability17.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032225  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009303  
KNApSAcK IDNot Available
Chemspider ID4941118  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436486  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available