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Showing NP-Card for linalyl pentanoate (NP0334262)

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Record Information
Version2.0
Created at2024-09-09 22:53:24 UTC
Updated at2024-09-09 22:53:24 UTC
NP-MRD IDNP0334262
Secondary Accession NumbersNone
Natural Product Identification
Common Namelinalyl pentanoate
DescriptionFlavouring compound [Flavornet]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334262 (linalyl pentanoate)


  Mrv2104 05252301252D          

 17 16  0  0  0  0            999 V2000
    2.4750    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
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3D MOL for NP0334262 (linalyl pentanoate)

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3D SDF for NP0334262 (linalyl pentanoate)

  Mrv2104 05252301252D          

 17 16  0  0  0  0            999 V2000
    2.4750    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(=O)OC(C)(CCC=C(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1/C15H26O2/c1-6-8-11-14(16)17-15(5,7-2)12-9-10-13(3)4/h7,10H,2,6,8-9,11-12H2,1,3-5H3

> <INCHI_KEY>
BYTYEUINJPKZIB-UHFFFAOYNA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.48647567242606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl pentanoate

> <JCHEM_LOGP>
4.6782910399999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060435636633888

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
73.187

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
linalyl valerate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334262 (linalyl pentanoate)
Download
PDB for NP0334262 (linalyl pentanoate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       4.620  12.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953   4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  10.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   9.542   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.390   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850   8.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.390   2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620   6.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   4.207   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.160   6.875   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.850   5.541   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   15                                                            
CONECT    6    1    8                                                       
CONECT    7    2   15                                                       
CONECT    8    6   11                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13    3    4   10                                                  
CONECT   14   11   16   17                                                  
CONECT   15    5    7   12   17                                             
CONECT   16   14                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

Download
3D PDB for NP0334262 (linalyl pentanoate)
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SMILES for NP0334262 (linalyl pentanoate)
CCCCC(=O)OC(C)(CCC=C(C)C)C=C
Download
INCHI for NP0334262 (linalyl pentanoate)
InChI=1/C15H26O2/c1-6-8-11-14(16)17-15(5,7-2)12-9-10-13(3)4/h7,10H,2,6,8-9,11-12H2,1,3-5H3
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View in JSmol
Synonyms
ValueSource
Linalyl pentanoic acidGenerator
Chemical FormulaC15H26O2
Average Mass238.3710 Da
Monoisotopic Mass238.19328 Da
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl pentanoate
Traditional Namelinalyl valerate
CAS Registry NumberNot Available
SMILES
CCCCC(=O)OC(C)(CCC=C(C)C)C=C
InChI Identifier
InChI=1/C15H26O2/c1-6-8-11-14(16)17-15(5,7-2)12-9-10-13(3)4/h7,10H,2,6,8-9,11-12H2,1,3-5H3
InChI KeyBYTYEUINJPKZIB-UHFFFAOYNA-N
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
logP4.68ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity73.19 m³·mol⁻¹ChemAxon
Polarizability29.49 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 ReferencesNot Available