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Showing NP-Card for 2-Methyl-3-oxopropanoic acid (NP0334677)

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Record Information
Version2.0
Created at2024-09-10 19:28:34 UTC
Updated at2024-09-10 19:28:34 UTC
NP-MRD IDNP0334677
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-3-oxopropanoic acid
Description2-Methyl-3-oxopropanoic acid belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. Based on a literature review very few articles have been published on 2-Methyl-3-oxopropanoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334677 (2-Methyl-3-oxopropanoic acid)


  Mrv2104 05252322002D          

  7  6  0  0  0  0            999 V2000
    0.1025   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
M  END
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3D MOL for NP0334677 (2-Methyl-3-oxopropanoic acid)

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3D SDF for NP0334677 (2-Methyl-3-oxopropanoic acid)

  Mrv2104 05252322002D          

  7  6  0  0  0  0            999 V2000
    0.1025   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334677

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)

> <INCHI_KEY>
VOKUMXABRRXHAR-UHFFFAOYNA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.089

> <EXACT_MASS>
102.031694053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.177589612417403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-oxopropanoic acid

> <JCHEM_LOGP>
0.05325275766666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.48954283425869

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.983843971065048

> <JCHEM_PKA_STRONGEST_BASIC>
-7.233962384073208

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
22.636900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methylmalonate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334677 (2-Methyl-3-oxopropanoic acid)
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PDB for NP0334677 (2-Methyl-3-oxopropanoic acid)
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       0.191  -0.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.141   0.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.524   0.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.191  -1.871   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.480  -0.333   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.141   1.984   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.863  -0.333   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0334677 (2-Methyl-3-oxopropanoic acid)
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SMILES for NP0334677 (2-Methyl-3-oxopropanoic acid)
CC(C=O)C(O)=O
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INCHI for NP0334677 (2-Methyl-3-oxopropanoic acid)
InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
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Synonyms
ValueSource
2-Methyl-3-oxopropanoateGenerator
Chemical FormulaC4H6O3
Average Mass102.0890 Da
Monoisotopic Mass102.03169 Da
IUPAC Name2-methyl-3-oxopropanoic acid
Traditional Namemethylmalonate semialdehyde
CAS Registry NumberNot Available
SMILES
CC(C=O)C(O)=O
InChI Identifier
InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
InChI KeyVOKUMXABRRXHAR-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 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct Parent1,3-dicarbonyl compounds  
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Short-chain aldehyde
    • 

  • Aldehyde
    • 

  • 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
logP0.053ChemAxon
pKa (Strongest Acidic)3.98ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.64 m³·mol⁻¹ChemAxon
Polarizability9.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 LinkMethylmalonic acid semialdehyde  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References