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Showing NP-Card for 4-Methyl-4-penten-2-one (NP0336973)

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Record Information
Version2.0
Created at2024-09-11 08:41:12 UTC
Updated at2024-09-11 08:41:12 UTC
NP-MRD IDNP0336973
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methyl-4-penten-2-one
Description4-Methyl-4-penten-2-one, also known as 3-acetylisobutene or isopropenylacetone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 4-Methyl-4-penten-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methyl-4-penten-2-one is an acrylic, pungent, and vegetable tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336973 (4-Methyl-4-penten-2-one)


  Mrv0541 02241215502D          

  7  6  0  0  0  0            999 V2000
   -2.4971   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
M  END
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3D MOL for NP0336973 (4-Methyl-4-penten-2-one)

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3D SDF for NP0336973 (4-Methyl-4-penten-2-one)

  Mrv0541 02241215502D          

  7  6  0  0  0  0            999 V2000
   -2.4971   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336973

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3

> <INCHI_KEY>
VADUDTKCGJKNDY-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.277180126771253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpent-4-en-2-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1907576056666669

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210137179737078

> <JCHEM_PKA_STRONGEST_BASIC>
-7.364442400505014

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.7488

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isomesityl oxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336973 (4-Methyl-4-penten-2-one)
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PDB for NP0336973 (4-Methyl-4-penten-2-one)
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      -4.661  -7.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.328  -8.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.994  -7.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.660  -8.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.673  -7.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.660  -9.845   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.328  -9.845   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0336973 (4-Methyl-4-penten-2-one)
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SMILES for NP0336973 (4-Methyl-4-penten-2-one)
CC(=C)CC(C)=O
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INCHI for NP0336973 (4-Methyl-4-penten-2-one)
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3
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Synonyms
ValueSource
3-AcetylisobuteneHMDB
IsopropenylacetoneHMDB
Chemical FormulaC6H10O
Average Mass98.1430 Da
Monoisotopic Mass98.07316 Da
IUPAC Name4-methylpent-4-en-2-one
Traditional Nameisomesityl oxide
CAS Registry NumberNot Available
SMILES
CC(=C)CC(C)=O
InChI Identifier
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3
InChI KeyVADUDTKCGJKNDY-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 ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.84ALOGPS
logP1.19ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)17.21ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.75 m³·mol⁻¹ChemAxon
Polarizability11.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031564  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008179  
KNApSAcK IDNot Available
Chemspider ID23350988  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19543  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available