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Showing NP-Card for Methyl 4,8-decadienoate (NP0337655)

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Record Information
Version2.0
Created at2024-09-11 11:47:52 UTC
Updated at2024-09-11 11:47:52 UTC
NP-MRD IDNP0337655
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 4,8-decadienoate
DescriptionMethyl 4,8-decadienoate, also known as (2-hydroxyethyl)hydrazine or 2-hydrazineethanol, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl 4,8-decadienoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Methyl 4,8-decadienoate has been detected, but not quantified in, alcoholic beverages and fats and oils. This could make methyl 4,8-decadienoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337655 (Methyl 4,8-decadienoate)


  Mrv0541 05061308012D          

 13 12  0  0  0  0            999 V2000
   -0.1914    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0337655 (Methyl 4,8-decadienoate)

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3D SDF for NP0337655 (Methyl 4,8-decadienoate)

  Mrv0541 05061308012D          

 13 12  0  0  0  0            999 V2000
   -0.1914    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC\C=C/CC\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3-,8-7-

> <INCHI_KEY>
ZYNYTTXGMNCKDP-KPDBFRNYSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.688612581578496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (4Z,8Z)-deca-4,8-dienoate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.0112215303333327

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.027391600376062

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.47990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4Z,8Z)-deca-4,8-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337655 (Methyl 4,8-decadienoate)
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PDB for NP0337655 (Methyl 4,8-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      -0.357   5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.691   6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.025   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.025   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0337655 (Methyl 4,8-decadienoate)
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SMILES for NP0337655 (Methyl 4,8-decadienoate)
COC(=O)CC\C=C/CC\C=C/C
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INCHI for NP0337655 (Methyl 4,8-decadienoate)
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3-,8-7-
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Synonyms
ValueSource
Methyl 4,8-decadienoic acidGenerator
(2-Hydroxyethyl)hydrazineHMDB
1-(2-Hydroxyethyl)hydrazineHMDB
2-HydrazineethanolHMDB
2-Hydrazino-ethanolHMDB
2-HydrazinoethanolHMDB
2-Hydrazinoethyl alcoholHMDB
2-Hydrazinyl-ethanolHMDB
2-HydrazinylethanolHMDB
2-HydroxyethylhydrazineHMDB
2-Hydroxyethylhydrazine 97%HMDB
beta-Hydroxyethyl hydrazineHMDB
beta-HydroxyethylhydrazineHMDB
BOHHMDB
BrombloomHMDB
Ethanol, 2-hydrazinoHMDB
EthanolhydrazineHMDB
HEHHMDB
HydrazineethanolHMDB
HydrazinoethanolHMDB
HydroxyethylhydrazineHMDB
N-(2-Hydroxyethyl)hydrazineHMDB
OmafloraHMDB
Methyl (4Z,8Z)-deca-4,8-dienoic acidGenerator
Chemical FormulaC11H18O2
Average Mass182.2594 Da
Monoisotopic Mass182.13068 Da
IUPAC Namemethyl (4Z,8Z)-deca-4,8-dienoate
Traditional Namemethyl (4Z,8Z)-deca-4,8-dienoate
CAS Registry NumberNot Available
SMILES
COC(=O)CC\C=C/CC\C=C/C
InChI Identifier
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3-,8-7-
InChI KeyZYNYTTXGMNCKDP-KPDBFRNYSA-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 methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid methyl esters  
Alternative Parents
Substituents
  • Fatty acid methyl ester
    • 

  • Methyl 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
logP3.59ALOGPS
logP3.01ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.48 m³·mol⁻¹ChemAxon
Polarizability21.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034708  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013243  
KNApSAcK IDNot Available
Chemspider ID30777063  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751613  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References