Showing NP-Card for Propyl 2,4-decadienoate (NP0337978)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:18:13 UTC
Updated at2024-09-11 13:18:13 UTC
NP-MRD IDNP0337978
Secondary Accession NumbersNone
Natural Product Identification
Common NamePropyl 2,4-decadienoate
DescriptionPropyl 2,4-decadienoate, also known as fema 3648, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl 2,4-decadienoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propyl 2,4-decadienoate is a fatty, green, and melon tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337978 (Propyl 2,4-decadienoate)

  Mrv0541 05061309422D          

 15 14  0  0  0  0            999 V2000
    7.4467   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for NP0337978 (Propyl 2,4-decadienoate)

Download
3D SDF for NP0337978 (Propyl 2,4-decadienoate)
  Mrv0541 05061309422D          

 15 14  0  0  0  0            999 V2000
    7.4467   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C=C\C(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+

> <INCHI_KEY>
RKDOXCGYGLYOBV-BNFZFUHLSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.978565427140737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl (2E,4E)-deca-2,4-dienoate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.483630359666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805991942965525

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.7292

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (2E,4E)-deca-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337978 (Propyl 2,4-decadienoate)
Download
PDB for NP0337978 (Propyl 2,4-decadienoate)
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      13.901  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.567  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.233  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.899  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12    4   15                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Download
3D PDB for NP0337978 (Propyl 2,4-decadienoate)
Download
SMILES for NP0337978 (Propyl 2,4-decadienoate)
CCCCC\C=C\C=C\C(=O)OCCC
Download
INCHI for NP0337978 (Propyl 2,4-decadienoate)
InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+
Download
View in JSmol
Synonyms
ValueSource
Propyl 2,4-decadienoic acidGenerator
2,4-Decadienoic acid, propyl esterHMDB
FEMA 3648HMDB
Chemical FormulaC13H22O2
Average Mass210.3126 Da
Monoisotopic Mass210.16198 Da
IUPAC Namepropyl (2E,4E)-deca-2,4-dienoate
Traditional Namepropyl (2E,4E)-deca-2,4-dienoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C=C\C(=O)OCCC
InChI Identifier
InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+
InChI KeyRKDOXCGYGLYOBV-BNFZFUHLSA-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 acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate 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
logP4.97ALOGPS
logP4.48ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity65.73 m³·mol⁻¹ChemAxon
Polarizability25.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037307  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016326  
KNApSAcK IDNot Available
Chemspider ID4515102  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362592  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References