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Showing NP-Card for alpha-Terpinyl cinnamate (NP0336867)

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Record Information
Version2.0
Created at2024-09-11 08:12:22 UTC
Updated at2024-09-11 08:12:22 UTC
NP-MRD IDNP0336867
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Terpinyl cinnamate
DescriptionAlpha-Terpinyl cinnamate is also known as a-terpinyl cinnamic acid. Based on a literature review very few articles have been published on alpha-Terpinyl cinnamate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336867 (alpha-Terpinyl cinnamate)


  Mrv2104 05262310442D          

 21 22  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
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3D MOL for NP0336867 (alpha-Terpinyl cinnamate)

Download
3D SDF for NP0336867 (alpha-Terpinyl cinnamate)

  Mrv2104 05262310442D          

 21 22  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+

> <INCHI_KEY>
CKYQZYGVFMSSKH-SDNWHVSQNA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.399

> <EXACT_MASS>
284.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.365662850309775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
5.208188225666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.823665183547777

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.02959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336867 (alpha-Terpinyl cinnamate)
Download
PDB for NP0336867 (alpha-Terpinyl 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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.463   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   16                                                       
CONECT    8    6   16                                                       
CONECT    9   12   15                                                       
CONECT   10   13   15                                                       
CONECT   11   14   16                                                       
CONECT   12    9   17                                                       
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15    1    9   10                                                  
CONECT   16    7    8   11                                                  
CONECT   17   12   13   19                                                  
CONECT   18   14   20   21                                                  
CONECT   19    2    3   17   21                                             
CONECT   20   18                                                            
CONECT   21   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

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3D PDB for NP0336867 (alpha-Terpinyl cinnamate)
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SMILES for NP0336867 (alpha-Terpinyl cinnamate)
CC1=CCC(CC1)C(C)(C)OC(=O)\C=C\C1=CC=CC=C1
Download
INCHI for NP0336867 (alpha-Terpinyl cinnamate)
InChI=1/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+
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View in JSmol
Synonyms
ValueSource
a-Terpinyl cinnamateGenerator
a-Terpinyl cinnamic acidGenerator
alpha-Terpinyl cinnamic acidGenerator
Α-terpinyl cinnamateGenerator
Α-terpinyl cinnamic acidGenerator
Chemical FormulaC19H24O2
Average Mass284.3990 Da
Monoisotopic Mass284.17763 Da
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (2E)-3-phenylprop-2-enoate
Traditional Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (2E)-3-phenylprop-2-enoate
CAS Registry NumberNot Available
SMILES
CC1=CCC(CC1)C(C)(C)OC(=O)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+
InChI KeyCKYQZYGVFMSSKH-SDNWHVSQNA-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
logP5.21ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.03 m³·mol⁻¹ChemAxon
Polarizability33.37 ųChemAxon
Number of Rings2ChemAxon
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 References