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Showing NP-Card for beta-Ionyl acetate (NP0338070)

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Record Information
Version2.0
Created at2024-09-11 13:42:20 UTC
Updated at2024-09-11 13:42:21 UTC
NP-MRD IDNP0338070
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Ionyl acetate
DescriptionBeta-Ionyl acetate is also known as b-ionyl acetic acid. Based on a literature review very few articles have been published on beta-Ionyl acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338070 (beta-Ionyl acetate)


  Mrv2104 05262316142D          

 17 17  0  0  0  0            999 V2000
    1.3633    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
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3D MOL for NP0338070 (beta-Ionyl acetate)

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3D SDF for NP0338070 (beta-Ionyl acetate)

  Mrv2104 05262316142D          

 17 17  0  0  0  0            999 V2000
    1.3633    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+

> <INCHI_KEY>
WODKSVNXBYBTQC-CMDGGOBGNA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.005195867228203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate

> <JCHEM_LOGP>
3.483424044666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.012657867667903

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.9739

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(E)-β-ionyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338070 (beta-Ionyl acetate)
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PDB for NP0338070 (beta-Ionyl acetate)
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       2.545   3.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.335   3.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.023   3.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.303   0.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.545   1.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.055   1.813   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.335  -3.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.023  -3.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.023  -1.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.184  -0.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.184   0.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.023   1.510   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.387   0.755   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.387  -3.780   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.706  -2.984   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.055  -3.731   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.678  -1.443   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    5                                                            
CONECT    5    1    4    6   11                                             
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0338070 (beta-Ionyl acetate)
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SMILES for NP0338070 (beta-Ionyl acetate)
CC(OC(C)=O)\C=C\C1=C(C)CCCC1(C)C
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INCHI for NP0338070 (beta-Ionyl acetate)
InChI=1/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+
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Synonyms
ValueSource
b-Ionyl acetateGenerator
b-Ionyl acetic acidGenerator
beta-Ionyl acetic acidGenerator
Β-ionyl acetateGenerator
Β-ionyl acetic acidGenerator
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC Name(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl acetate
Traditional Name(E)-β-ionyl acetate
CAS Registry NumberNot Available
SMILES
CC(OC(C)=O)\C=C\C1=C(C)CCCC1(C)C
InChI Identifier
InChI=1/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+
InChI KeyWODKSVNXBYBTQC-CMDGGOBGNA-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
logP3.48ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.97 m³·mol⁻¹ChemAxon
Polarizability28.01 ųChemAxon
Number of Rings1ChemAxon
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