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Showing NP-Card for Geranyl 2-ethylbutyrate (NP0338069)

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Record Information
Version2.0
Created at2024-09-11 13:42:07 UTC
Updated at2024-09-11 13:42:07 UTC
NP-MRD IDNP0338069
Secondary Accession NumbersNone
Natural Product Identification
Common NameGeranyl 2-ethylbutyrate
DescriptionGeranyl 2-ethylbutyrate, also known as fema 3339, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Geranyl 2-ethylbutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338069 (Geranyl 2-ethylbutyrate)


  Mrv0541 05061310192D          

 18 17  0  0  0  0            999 V2000
    0.0000    2.8579    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
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    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
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    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
  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 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
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3D MOL for NP0338069 (Geranyl 2-ethylbutyrate)

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3D SDF for NP0338069 (Geranyl 2-ethylbutyrate)

  Mrv0541 05061310192D          

 18 17  0  0  0  0            999 V2000
    0.0000    2.8579    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
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    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
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    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
  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 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338069

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11-

> <INCHI_KEY>
PFVYLGTZGQUUOT-KAMYIIQDSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.034952823222753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-ethylbutanoate

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.076168161666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.082057928134126

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.737

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-ethylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338069 (Geranyl 2-ethylbutyrate)
Download
PDB for NP0338069 (Geranyl 2-ethylbutyrate)
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       0.000   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.860   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   5.335   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      10.780   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.090   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.620   5.335   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    1   15                                                       
CONECT    7    2   15                                                       
CONECT    8    9   10                                                       
CONECT    9    8   13                                                       
CONECT   10    8   14                                                       
CONECT   11   12   14                                                       
CONECT   12   11   18                                                       
CONECT   13    3    4    9                                                  
CONECT   14    5   10   11                                                  
CONECT   15    6    7   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0338069 (Geranyl 2-ethylbutyrate)
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SMILES for NP0338069 (Geranyl 2-ethylbutyrate)
CCC(CC)C(=O)OC\C=C(\C)CCC=C(C)C
Download
INCHI for NP0338069 (Geranyl 2-ethylbutyrate)
InChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11-
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View in JSmol
Synonyms
ValueSource
Geranyl 2-ethylbutyric acidGenerator
(e)-3,7-Dimethyl-2,6-octadienyl 2-ethylbutanoateHMDB
(e)-3,7-Dimethylocta-2,6-dienyl 2-ethylbutyrateHMDB
3,7-Dimethylocta-2,6-dienyl 2-ethylbutanoateHMDB
3,7-Dimethylocta-2,6-dienyl 2-ethylbutyrateHMDB
FEMA 3339HMDB
(2Z)-3,7-Dimethylocta-2,6-dien-1-yl 2-ethylbutanoic acidGenerator
Chemical FormulaC16H28O2
Average Mass252.3923 Da
Monoisotopic Mass252.20893 Da
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-ethylbutanoate
Traditional Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-ethylbutanoate
CAS Registry NumberNot Available
SMILES
CCC(CC)C(=O)OC\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11-
InChI KeyPFVYLGTZGQUUOT-KAMYIIQDSA-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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Monoterpenoid
    • 

  • Acyclic monoterpenoid
    • 

  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP5.68ALOGPS
logP5.08ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity78.74 m³·mol⁻¹ChemAxon
Polarizability31.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038255  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017549  
KNApSAcK IDNot Available
Chemspider ID30777242  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92475862  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References