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Showing NP-Card for (3E,6Z)-Nonadien-1-yl acetate (NP0337662)

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Record Information
Version2.0
Created at2024-09-11 11:49:37 UTC
Updated at2024-09-11 11:49:37 UTC
NP-MRD IDNP0337662
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3E,6Z)-Nonadien-1-yl acetate
Description(3E,6Z)-Nonadien-1-yl acetate, also known as fema 3953, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol (3E,6Z)-Nonadien-1-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa) (3E,6Z)-Nonadien-1-yl acetate is a sweet, fresh, and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337662 ((3E,6Z)-Nonadien-1-yl acetate)


  Mrv0541 05061310122D          

 13 12  0  0  0  0            999 V2000
   -3.2704    1.7605    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
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -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
   -1.1270   -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  3  1  0  0  0  0
  5  4  2  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  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0337662 ((3E,6Z)-Nonadien-1-yl acetate)

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3D SDF for NP0337662 ((3E,6Z)-Nonadien-1-yl acetate)

  Mrv0541 05061310122D          

 13 12  0  0  0  0            999 V2000
   -3.2704    1.7605    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
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -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
   -1.1270   -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  3  1  0  0  0  0
  5  4  2  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  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337662

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+

> <INCHI_KEY>
CMNKZQXSZSHGNF-KXKKYDSASA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.953323262632953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,6Z)-nona-3,6-dien-1-yl acetate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.7454473679999993

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9944855672418385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.524600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6Z)-nona-3,6-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337662 ((3E,6Z)-Nonadien-1-yl acetate)
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PDB for NP0337662 ((3E,6Z)-Nonadien-1-yl acetate)
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      -6.105   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.438  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
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   13                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0337662 ((3E,6Z)-Nonadien-1-yl acetate)
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SMILES for NP0337662 ((3E,6Z)-Nonadien-1-yl acetate)
CC\C=C/C\C=C\CCOC(C)=O
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INCHI for NP0337662 ((3E,6Z)-Nonadien-1-yl acetate)
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+
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Synonyms
ValueSource
(3E,6Z)-Nonadien-1-yl acetic acidGenerator
FEMA 3953HMDB
(3E,6Z)-Nona-3,6-dien-1-yl acetic acidGenerator
Chemical FormulaC11H18O2
Average Mass182.2594 Da
Monoisotopic Mass182.13068 Da
IUPAC Name(3E,6Z)-nona-3,6-dien-1-yl acetate
Traditional Name(3E,6Z)-nona-3,6-dien-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C\CCOC(C)=O
InChI Identifier
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+
InChI KeyCMNKZQXSZSHGNF-KXKKYDSASA-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
    • 

  • 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
logP3.61ALOGPS
logP2.75ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.52 m³·mol⁻¹ChemAxon
Polarizability21.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038068  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017280  
KNApSAcK IDNot Available
Chemspider ID30777230  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587638  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References