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Showing NP-Card for 3-Methyl-3-buten-2-one (NP0338253)

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Record Information
Version2.0
Created at2024-09-11 14:36:09 UTC
Updated at2024-09-11 14:36:10 UTC
NP-MRD IDNP0338253
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-3-buten-2-one
Description3-Methyl-3-buten-2-one, also known as 3-butene-2-one, 3-methyl or 3-methylene-2-butanone, belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. 3-Methyl-3-buten-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Methyl-3-buten-2-one has been detected, but not quantified in, evergreen blackberries. This could make 3-methyl-3-buten-2-one a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338253 (3-Methyl-3-buten-2-one)


  Mrv0541 05061305592D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
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3D MOL for NP0338253 (3-Methyl-3-buten-2-one)

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3D SDF for NP0338253 (3-Methyl-3-buten-2-one)

  Mrv0541 05061305592D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338253

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3

> <INCHI_KEY>
ZGHFDIIVVIFNPS-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.447140120729715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-3-en-2-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.2581233046666667

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.81544888362608

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608060726059252

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.1996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-buten-2-one, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338253 (3-Methyl-3-buten-2-one)
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PDB for NP0338253 (3-Methyl-3-buten-2-one)
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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    5                                                  
CONECT    5    3    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0338253 (3-Methyl-3-buten-2-one)
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SMILES for NP0338253 (3-Methyl-3-buten-2-one)
CC(=C)C(C)=O
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INCHI for NP0338253 (3-Methyl-3-buten-2-one)
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
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Synonyms
ValueSource
2-Methyl-1-buten-3-oneHMDB
2-Methyl-1-butene-3-oneHMDB
3- Methyl-3- butene-2- one (methyl isopropenyl ketone)HMDB
3-BUTEN,2-one,3-methyl methyl,isopropenyl,ketoneHMDB
3-Butene-2-one, 3-methylHMDB
3-Methyl-3-buten-2-ONHMDB
3-Methyl-3-buten-2-one dimerHMDB
3-Methyl-3-butene-2-oneHMDB
3-Methyl-3-butenoneHMDB
3-Methylbut-3-en-2-oneHMDB
3-Methylene-2-butanoneHMDB
CH2=C(CH3)C(=o)CH3HMDB
Isopropenyl methyl ketoneHMDB
Ketone, methyl isopropenylHMDB
Methyl butenoneHMDB
Methyl isopropenyl ketoneHMDB
Propen-2-yl methyl ketoneHMDB
Chemical FormulaC5H8O
Average Mass84.1164 Da
Monoisotopic Mass84.05751 Da
IUPAC Name3-methylbut-3-en-2-one
Traditional Name3-buten-2-one, 3-methyl-
CAS Registry NumberNot Available
SMILES
CC(=C)C(C)=O
InChI Identifier
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
InChI KeyZGHFDIIVVIFNPS-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-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-branched alpha,beta-unsaturated ketones  
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • 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
logP0.71ALOGPS
logP1.26ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)19.82ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.2 m³·mol⁻¹ChemAxon
Polarizability9.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031530  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008137  
KNApSAcK IDNot Available
Chemspider ID12591  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13143  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available