Showing NP-Card for Rhodinyl phenylacetate (NP0336687)

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Record Information
Version2.0
Created at2024-09-11 07:24:51 UTC
Updated at2024-09-11 07:24:51 UTC
NP-MRD IDNP0336687
Secondary Accession NumbersNone
Natural Product Identification
Common NameRhodinyl phenylacetate
DescriptionRhodinyl phenylacetate 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 Rhodinyl phenylacetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336687 (Rhodinyl phenylacetate)

  Mrv2104 05262309572D          

 20 20  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    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  1  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
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3D MOL for NP0336687 (Rhodinyl phenylacetate)

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3D SDF for NP0336687 (Rhodinyl phenylacetate)
  Mrv2104 05262309572D          

 20 20  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    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  1  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3

> <INCHI_KEY>
SKZDJVXLRPCFQC-UHFFFAOYNA-N

> <FORMULA>
C18H26O2

> <MOLECULAR_WEIGHT>
274.404

> <EXACT_MASS>
274.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.459232692092144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloct-7-en-1-yl 2-phenylacetate

> <JCHEM_LOGP>
5.0854542176666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086224914183061

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
rhodinyl phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336687 (Rhodinyl phenylacetate)
Download
PDB for NP0336687 (Rhodinyl phenylacetate)
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       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   15                                                       
CONECT    9    7   16                                                       
CONECT   10    5   17                                                       
CONECT   11    6   17                                                       
CONECT   12   13   16                                                       
CONECT   13   12   20                                                       
CONECT   14   17   18                                                       
CONECT   15    1    2    8                                                  
CONECT   16    3    9   12                                                  
CONECT   17   10   11   14                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0336687 (Rhodinyl phenylacetate)
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SMILES for NP0336687 (Rhodinyl phenylacetate)
CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1
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INCHI for NP0336687 (Rhodinyl phenylacetate)
InChI=1/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3
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Synonyms
ValueSource
Rhodinyl phenylacetic acidGenerator
Chemical FormulaC18H26O2
Average Mass274.4040 Da
Monoisotopic Mass274.19328 Da
IUPAC Name3,7-dimethyloct-7-en-1-yl 2-phenylacetate
Traditional Namerhodinyl phenylacetate
CAS Registry NumberNot Available
SMILES
CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3
InChI KeySKZDJVXLRPCFQC-UHFFFAOYNA-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
  • Fatty alcohol ester
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP5.09ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.29 m³·mol⁻¹ChemAxon
Polarizability33.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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