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Showing NP-Card for 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone (NP0046586)

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Record Information
Version2.0
Created at2022-03-17 20:08:19 UTC
Updated at2022-03-17 20:08:19 UTC
NP-MRD IDNP0046586
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone
Description 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone is found in Citrus sinensis and Citrus sinensis cv.Valencia .
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046586 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)


  Mrv0541 02241212562D          

 17 17  0  0  0  0            999 V2000
   -1.1786    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0046586 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

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3D SDF for NP0046586 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

  Mrv0541 02241212562D          

 17 17  0  0  0  0            999 V2000
   -1.1786    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+

> <INCHI_KEY>
DIKOBVULVNJCCO-NTEUORMPSA-N

> <FORMULA>
C13H15NO3

> <MOLECULAR_WEIGHT>
233.2631

> <EXACT_MASS>
233.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.509182194398534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.8336186206666674

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.968372424143226

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.558649108917832

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9196047900832481

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
66.7202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046586 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)
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PDB for NP0046586 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.200   3.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.534   2.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.534   1.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.200   0.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.866   1.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.866   2.585   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.200   4.895   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.866   5.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.866   7.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.467   7.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.467   9.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.801   7.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.200  -1.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.866  -2.035   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.534  -2.035   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.866  -3.575   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.467  -4.345   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0046586 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)
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SMILES for NP0046586 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)
CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O
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INCHI for NP0046586 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)
InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H15NO3
Average Mass233.2631 Da
Monoisotopic Mass233.10519 Da
IUPAC Name(2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one
Traditional Name(2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone
CAS Registry NumberNot Available
SMILES
CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O
InChI Identifier
InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+
InChI KeyDIKOBVULVNJCCO-NTEUORMPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus sinensisLOTUS Database
Citrus sinensis cv.ValenciaPlant
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassNot Available
Direct ParentPhenol ethers  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Benzoyl
    • 

  • Aryl ketone
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ketone
    • 

  • Aldoxime
    • 

  • Ether
    • 

  • Oxime
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.16ALOGPS
logP2.83ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.56ChemAxon
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.72 m³·mol⁻¹ChemAxon
Polarizability25.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005088  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6443357  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available