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Showing NP-Card for Hept-2-en-1-yl isovalerate (NP0333890)

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Record Information
Version2.0
Created at2024-09-09 21:08:25 UTC
Updated at2024-09-09 21:08:25 UTC
NP-MRD IDNP0333890
Secondary Accession NumbersNone
Natural Product Identification
Common NameHept-2-en-1-yl isovalerate
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333890 (Hept-2-en-1-yl isovalerate)


  Mrv2104 05242323402D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  1  14  -1
M  END
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3D MOL for NP0333890 (Hept-2-en-1-yl isovalerate)

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3D SDF for NP0333890 (Hept-2-en-1-yl isovalerate)

  Mrv2104 05242323402D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
NP0333890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\CC(C(C)C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1/b8-7+

> <INCHI_KEY>
ZCECLCUTNXLMPZ-BQYQJAHWNA-M

> <FORMULA>
C12H21O2

> <MOLECULAR_WEIGHT>
197.299

> <EXACT_MASS>
197.154703496

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.81509422338612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-2-(propan-2-yl)non-4-enoate

> <JCHEM_LOGP>
4.057254505666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.19303587618351

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
70.55440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-2-isopropylnon-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333890 (Hept-2-en-1-yl isovalerate)
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PDB for NP0333890 (Hept-2-en-1-yl isovalerate)
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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    2    3   11                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0333890 (Hept-2-en-1-yl isovalerate)
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SMILES for NP0333890 (Hept-2-en-1-yl isovalerate)
CCCC\C=C\CC(C(C)C)C([O-])=O
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INCHI for NP0333890 (Hept-2-en-1-yl isovalerate)
InChI=1/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1/b8-7+
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Synonyms
ValueSource
Hept-2-en-1-yl isovaleric acidGenerator
Chemical FormulaC12H21O2
Average Mass197.2990 Da
Monoisotopic Mass197.15470 Da
IUPAC Name(4E)-2-(propan-2-yl)non-4-enoate
Traditional Name(4E)-2-isopropylnon-4-enoate
CAS Registry NumberNot Available
SMILES
CCCC\C=C\CC(C(C)C)C([O-])=O
InChI Identifier
InChI=1/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1/b8-7+
InChI KeyZCECLCUTNXLMPZ-BQYQJAHWNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.06ChemAxon
pKa (Strongest Acidic)5.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity70.55 m³·mol⁻¹ChemAxon
Polarizability23.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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