Np mrd loader

Showing NP-Card for trans-2-Hexenyl 2-methylbutyrate (NP0338564)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 16:04:24 UTC
Updated at2024-09-11 16:04:24 UTC
NP-MRD IDNP0338564
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-2-Hexenyl 2-methylbutyrate
DescriptionHex-trans-3-enyl 2-methyl-butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Hex-trans-3-enyl 2-methyl-butyrate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338564 (trans-2-Hexenyl 2-methylbutyrate)


  Mrv2104 05242323262D          

 15 14  0  0  0  0            999 V2000
    7.0638   -2.1730    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
    2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.7605    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
    6.3493   -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
    4.9204    0.7145    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
    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
    4.9204   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0338564 (trans-2-Hexenyl 2-methylbutyrate)

Download
3D SDF for NP0338564 (trans-2-Hexenyl 2-methylbutyrate)

  Mrv2104 05242323262D          

 15 14  0  0  0  0            999 V2000
    7.0638   -2.1730    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
    2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.7605    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
    6.3493   -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
    4.9204    0.7145    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
    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
    4.9204   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCC)=C(\[H])COC(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+

> <INCHI_KEY>
SXJKRFLZGRFPBD-BQYQJAHWNA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.617285314166658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-hex-2-en-1-yl 2-methylbutanoate

> <JCHEM_LOGP>
3.61766128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.079083515402427

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.25340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-hex-2-en-1-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338564 (trans-2-Hexenyl 2-methylbutyrate)
Download
PDB for NP0338564 (trans-2-Hexenyl 2-methylbutyrate)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      13.186  -4.056   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       5.184  -0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.852  -3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.852  -1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.518  -0.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.518   0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185   1.334   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       6.517   1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.517   2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.851   0.564   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       9.185  -1.746   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      11.852   1.334   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   10                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    4    7                                                       
CONECT    7    6   14    8                                                  
CONECT    8    7   15    9                                                  
CONECT    9    8   13                                                       
CONECT   10    3    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
CONECT   14    7                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Download
3D PDB for NP0338564 (trans-2-Hexenyl 2-methylbutyrate)
Download
SMILES for NP0338564 (trans-2-Hexenyl 2-methylbutyrate)
[H]\C(CCC)=C(\[H])COC(=O)C(C)CC
Download
INCHI for NP0338564 (trans-2-Hexenyl 2-methylbutyrate)
InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+
Download
View in JSmol
Synonyms
ValueSource
Hex-trans-3-enyl 2-methyl-butyric acidGenerator
Chemical FormulaC11H20O2
Average Mass184.2790 Da
Monoisotopic Mass184.14633 Da
IUPAC Name(2E)-hex-2-en-1-yl 2-methylbutanoate
Traditional Name(2E)-hex-2-en-1-yl 2-methylbutanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCC)=C(\[H])COC(=O)C(C)CC
InChI Identifier
InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChI KeySXJKRFLZGRFPBD-BQYQJAHWNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • 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
logP3.62ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.25 m³·mol⁻¹ChemAxon
Polarizability22.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References