Np mrd loader

Showing NP-Card for Citronellyl cinnamate (NP0337496)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 11:06:47 UTC
Updated at2024-09-11 11:06:47 UTC
NP-MRD IDNP0337496
Secondary Accession NumbersNone
Natural Product Identification
Common NameCitronellyl cinnamate
DescriptionCitronellyl cinnamate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on Citronellyl cinnamate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337496 (Citronellyl cinnamate)


  Mrv2104 05262313392D          

 21 21  0  0  0  0            999 V2000
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
Download

3D MOL for NP0337496 (Citronellyl cinnamate)

Download
3D SDF for NP0337496 (Citronellyl cinnamate)

  Mrv2104 05262313392D          

 21 21  0  0  0  0            999 V2000
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCOC(=O)\C=C\C1=CC=CC=C1)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+

> <INCHI_KEY>
KMXKQELDKDGFRN-OUKQBFOZNA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98308205961774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloct-6-en-1-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
5.785946035333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.808969809053324

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
90.05379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloct-6-en-1-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337496 (Citronellyl cinnamate)
Download
PDB for NP0337496 (Citronellyl cinnamate)
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  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.007   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      21.339   3.080   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   16                                                       
CONECT    9    7   17                                                       
CONECT   10    5   18                                                       
CONECT   11    6   18                                                       
CONECT   12   13   18                                                       
CONECT   13   12   19                                                       
CONECT   14   15   17                                                       
CONECT   15   14   21                                                       
CONECT   16    1    2    8                                                  
CONECT   17    3    9   14                                                  
CONECT   18   10   11   12                                                  
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

Download
3D PDB for NP0337496 (Citronellyl cinnamate)
Download
SMILES for NP0337496 (Citronellyl cinnamate)
CC(CCOC(=O)\C=C\C1=CC=CC=C1)CCC=C(C)C
Download
INCHI for NP0337496 (Citronellyl cinnamate)
InChI=1/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+
Download
View in JSmol
Synonyms
ValueSource
Citronellyl cinnamic acidGenerator
Chemical FormulaC19H26O2
Average Mass286.4150 Da
Monoisotopic Mass286.19328 Da
IUPAC Name3,7-dimethyloct-6-en-1-yl (2E)-3-phenylprop-2-enoate
Traditional Name3,7-dimethyloct-6-en-1-yl (2E)-3-phenylprop-2-enoate
CAS Registry NumberNot Available
SMILES
CC(CCOC(=O)\C=C\C1=CC=CC=C1)CCC=C(C)C
InChI Identifier
InChI=1/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+
InChI KeyKMXKQELDKDGFRN-OUKQBFOZNA-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 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
  • Cinnamic acid or derivatives
    • 

  • Fatty alcohol ester
    • 

  • Cinnamic acid ester
    • 

  • Aromatic monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Monoterpenoid
    • 

  • Styrene
    • 

  • Fatty acid ester
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP5.79ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity90.05 m³·mol⁻¹ChemAxon
Polarizability34.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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