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Showing NP-Card for 3,4-Hexanedione (NP0336752)

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Record Information
Version2.0
Created at2024-09-11 07:41:03 UTC
Updated at2024-09-11 07:41:04 UTC
NP-MRD IDNP0336752
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-Hexanedione
Description3,4-Hexanedione, also known as hexane 3 or 4-dione, belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. Thus, 3,4-hexanedione is considered to be an oxygenated hydrocarbon lipid molecule. 3,4-Hexanedione is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3,4-Hexanedione is an almond, buttery, and caramel tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336752 (3,4-Hexanedione)


  Mrv0541 05061305582D          

  8  7  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
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3D MOL for NP0336752 (3,4-Hexanedione)

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3D SDF for NP0336752 (3,4-Hexanedione)

  Mrv0541 05061305582D          

  8  7  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3

> <INCHI_KEY>
KVFQMAZOBTXCAZ-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.236328321649845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-3,4-dione

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.7965711699999998

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.537662435814827

> <JCHEM_PKA_STRONGEST_BASIC>
-8.454678749081133

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
30.7946

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-hexanedione

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336752 (3,4-Hexanedione)
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PDB for NP0336752 (3,4-Hexanedione)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.874   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0336752 (3,4-Hexanedione)
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SMILES for NP0336752 (3,4-Hexanedione)
CCC(=O)C(=O)CC
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INCHI for NP0336752 (3,4-Hexanedione)
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Hexane 3HMDB
4-DioneHMDB
3,4-HexandioneHMDB
BipropionylHMDB
Diethyl diketoneHMDB
DipropionylHMDB
FEMA 3168HMDB
Chemical FormulaC6H10O2
Average Mass114.1424 Da
Monoisotopic Mass114.06808 Da
IUPAC Namehexane-3,4-dione
Traditional Name3,4-hexanedione
CAS Registry NumberNot Available
SMILES
CCC(=O)C(=O)CC
InChI Identifier
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
InChI KeyKVFQMAZOBTXCAZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-diketones  
Alternative Parents
Substituents
  • Alpha-diketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.1ALOGPS
logP1.8ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)16.54ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.79 m³·mol⁻¹ChemAxon
Polarizability12.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031492  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008071  
KNApSAcK IDNot Available
Chemspider ID56310  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62539  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available