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Showing NP-Card for 2-Octenyl butyrate (NP0337054)

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Record Information
Version2.0
Created at2024-09-11 09:04:19 UTC
Updated at2024-09-11 09:04:19 UTC
NP-MRD IDNP0337054
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Octenyl butyrate
Description2-Octenyl butyrate, also known as fema 3517, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 2-Octenyl butyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Octenyl butyrate is a berry, fruity, and waxy tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337054 (2-Octenyl butyrate)


  Mrv0541 05061310122D          

 14 13  0  0  0  0            999 V2000
    3.4914   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    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  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0337054 (2-Octenyl butyrate)

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3D SDF for NP0337054 (2-Octenyl butyrate)

  Mrv0541 05061310122D          

 14 13  0  0  0  0            999 V2000
    3.4914   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    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  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/COC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8-

> <INCHI_KEY>
GPINUUWEKPNDBB-HJWRWDBZSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.314098656596542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-oct-2-en-1-yl butanoate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.9638123316666665

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043235183569887

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.88090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-oct-2-en-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337054 (2-Octenyl butyrate)
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PDB for NP0337054 (2-Octenyl butyrate)
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       6.517  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.516   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185  -3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.185  -1.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.518  -0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.518   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184   0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.517   1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.517   2.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.851   0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    4   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0337054 (2-Octenyl butyrate)
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SMILES for NP0337054 (2-Octenyl butyrate)
CCCCC\C=C/COC(=O)CCC
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INCHI for NP0337054 (2-Octenyl butyrate)
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8-
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Synonyms
ValueSource
2-Octenyl butyric acidGenerator
(e)-2-Octenyl butanoateHMDB
(e)-Oct-2-enyl butyrateHMDB
2-Octenyl ester(e)-butanoic acidHMDB
FEMA 3517HMDB
trans-2-Octen-1-yl butanoateHMDB
trans-2-Octen-1-yl butyrateHMDB
(2Z)-Oct-2-en-1-yl butanoic acidGenerator
Chemical FormulaC12H22O2
Average Mass198.3019 Da
Monoisotopic Mass198.16198 Da
IUPAC Name(2Z)-oct-2-en-1-yl butanoate
Traditional Name(2Z)-oct-2-en-1-yl butanoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/COC(=O)CCC
InChI Identifier
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8-
InChI KeyGPINUUWEKPNDBB-HJWRWDBZSA-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
    • 

  • 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
logP4.74ALOGPS
logP3.96ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.88 m³·mol⁻¹ChemAxon
Polarizability24.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038081  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017293  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124355627  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References