Showing NP-Card for cis-3-Hexenyl 2-methylbutanoate (NP0337958)

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Record Information
Version2.0
Created at2024-09-11 13:12:53 UTC
Updated at2024-09-11 13:12:53 UTC
NP-MRD IDNP0337958
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-3-Hexenyl 2-methylbutanoate
DescriptionCis-3-Hexenyl 2-methylbutanoate 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 cis-3-Hexenyl 2-methylbutanoate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337958 (cis-3-Hexenyl 2-methylbutanoate)

  Mrv2104 05262315452D          

 13 12  0  0  0  0            999 V2000
    0.3085   -0.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -1.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0337958 (cis-3-Hexenyl 2-methylbutanoate)

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3D SDF for NP0337958 (cis-3-Hexenyl 2-methylbutanoate)
  Mrv2104 05262315452D          

 13 12  0  0  0  0            999 V2000
    0.3085   -0.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -1.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337958

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-

> <INCHI_KEY>
JKKGTSUICJWEKB-SREVYHEPNA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.05123907105396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl 2-methylbutanoate

> <JCHEM_LOGP>
3.46175382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.069131912182043

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.407399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-hexenyl 2-methylbutyrate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337958 (cis-3-Hexenyl 2-methylbutanoate)
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PDB for NP0337958 (cis-3-Hexenyl 2-methylbutanoate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       0.576  -1.263   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.758  -2.033   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.758  -3.572   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.092  -1.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.426  -2.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.760  -1.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.092   0.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.944  -2.053   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.313  -1.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.681  -2.053   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.050  -1.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.050   0.317   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.716   1.087   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0337958 (cis-3-Hexenyl 2-methylbutanoate)
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SMILES for NP0337958 (cis-3-Hexenyl 2-methylbutanoate)
CC\C=C/CCOC(=O)C(C)CC
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INCHI for NP0337958 (cis-3-Hexenyl 2-methylbutanoate)
InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-
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Synonyms
ValueSource
cis-3-Hexenyl 2-methylbutanoic acidGenerator
Chemical FormulaC11H20O2
Average Mass184.2790 Da
Monoisotopic Mass184.14633 Da
IUPAC Name(3Z)-hex-3-en-1-yl 2-methylbutanoate
Traditional Namecis-3-hexenyl 2-methylbutyrate
CAS Registry NumberNot Available
SMILES
CC\C=C/CCOC(=O)C(C)CC
InChI Identifier
InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-
InChI KeyJKKGTSUICJWEKB-SREVYHEPNA-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
logP3.46ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.41 m³·mol⁻¹ChemAxon
Polarizability22.05 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 IDC00029347  
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