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Showing NP-Card for Butyl 2-decenoate (NP0338189)

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Record Information
Version2.0
Created at2024-09-11 14:15:33 UTC
Updated at2024-09-11 14:15:33 UTC
NP-MRD IDNP0338189
Secondary Accession NumbersNone
Natural Product Identification
Common NameButyl 2-decenoate
DescriptionButyl 2-decenoate, also known as fema 2194, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Butyl 2-decenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Butyl 2-decenoate is a citrus, clean, and dairy tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338189 (Butyl 2-decenoate)


  Mrv0541 02241220032D          

 16 15  0  0  0  0            999 V2000
   -5.0055   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.6191    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
  3  4  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0338189 (Butyl 2-decenoate)

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3D SDF for NP0338189 (Butyl 2-decenoate)

  Mrv0541 02241220032D          

 16 15  0  0  0  0            999 V2000
   -5.0055   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.6191    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
  3  4  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C\C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3/b12-11+

> <INCHI_KEY>
DTCZJIDFDTTXSG-VAWYXSNFSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.68031527410921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl (2E)-dec-2-enoate

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.290120681333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.791525361395659

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.21360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl (2E)-dec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338189 (Butyl 2-decenoate)
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PDB for NP0338189 (Butyl 2-decenoate)
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      -9.344  -1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.009  -0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.675  -1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.340  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.006  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.671  -0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.337  -1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.003  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.332  -1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.666  -0.387   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -1.156   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.666   1.156   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.338  -0.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.672  -1.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.007  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.344  -1.156   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0338189 (Butyl 2-decenoate)
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SMILES for NP0338189 (Butyl 2-decenoate)
CCCCCCC\C=C\C(=O)OCCCC
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INCHI for NP0338189 (Butyl 2-decenoate)
InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3/b12-11+
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Synonyms
ValueSource
Butyl 2-decenoic acidGenerator
2-Decenoic acid, butyl esterHMDB
Butyl decylenateHMDB
FEMA 2194HMDB
Chemical FormulaC14H26O2
Average Mass226.3550 Da
Monoisotopic Mass226.19328 Da
IUPAC Namebutyl (2E)-dec-2-enoate
Traditional Namebutyl (2E)-dec-2-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C\C(=O)OCCCC
InChI Identifier
InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3/b12-11+
InChI KeyDTCZJIDFDTTXSG-VAWYXSNFSA-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
logP5.68ALOGPS
logP5.29ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity69.21 m³·mol⁻¹ChemAxon
Polarizability28.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037369  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016402  
KNApSAcK IDNot Available
Chemspider ID4576427  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463906  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References