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Showing NP-Card for 1-octen-3-hydroperoxide (NP0334249)

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Record Information
Version2.0
Created at2024-09-09 22:49:44 UTC
Updated at2024-09-09 22:49:44 UTC
NP-MRD IDNP0334249
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-octen-3-hydroperoxide
DescriptionFlavouring compound [Flavornet]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334249 (1-octen-3-hydroperoxide)


  Mrv2104 05252301222D          

 10  9  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0334249 (1-octen-3-hydroperoxide)

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3D SDF for NP0334249 (1-octen-3-hydroperoxide)

  Mrv2104 05252301222D          

 10  9  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(OO)C=C

> <INCHI_IDENTIFIER>
InChI=1/C8H16O2/c1-3-5-6-7-8(4-2)10-9/h4,8-9H,2-3,5-7H2,1H3

> <INCHI_KEY>
CHGORMNWCVRPCH-UHFFFAOYNA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.214

> <EXACT_MASS>
144.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.20009034657471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-1-ene-3-peroxol

> <JCHEM_LOGP>
2.9348115466666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.712457242417546

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23677120216658

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
41.52

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oct-1-ene-3-peroxol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334249 (1-octen-3-hydroperoxide)
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PDB for NP0334249 (1-octen-3-hydroperoxide)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7   10                                                  
CONECT    9   10                                                            
CONECT   10    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0334249 (1-octen-3-hydroperoxide)
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SMILES for NP0334249 (1-octen-3-hydroperoxide)
CCCCCC(OO)C=C
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INCHI for NP0334249 (1-octen-3-hydroperoxide)
InChI=1/C8H16O2/c1-3-5-6-7-8(4-2)10-9/h4,8-9H,2-3,5-7H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16O2
Average Mass144.2140 Da
Monoisotopic Mass144.11503 Da
IUPAC Nameoct-1-ene-3-peroxol
Traditional Nameoct-1-ene-3-peroxol
CAS Registry NumberNot Available
SMILES
CCCCCC(OO)C=C
InChI Identifier
InChI=1/C8H16O2/c1-3-5-6-7-8(4-2)10-9/h4,8-9H,2-3,5-7H2,1H3
InChI KeyCHGORMNWCVRPCH-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 allylic hydroperoxides. These are organooxygen compounds containing a hydroperoxide group substituted with an allyl group. They have the general formula RCH=CR'CH2OSO2CF3.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic hydroperoxides  
Sub ClassAllylic hydroperoxides  
Direct ParentAllylic hydroperoxides  
Alternative Parents
Substituents
  • Allylic hydroperoxide
    • 

  • Alkyl hydroperoxide
    • 

  • Peroxol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.93ChemAxon
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.52 m³·mol⁻¹ChemAxon
Polarizability17.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 ReferencesNot Available