Showing NP-Card for 2-Methylallyl butyrate (NP0337042)

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Record Information
Version2.0
Created at2024-09-11 09:01:03 UTC
Updated at2024-09-11 09:01:04 UTC
NP-MRD IDNP0337042
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methylallyl butyrate
Description2-Methylallyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Methylallyl butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Methylallyl butyrate is an ether, fruity, and powerful tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337042 (2-Methylallyl butyrate)

  Mrv0541 05061308572D          

 10  9  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0337042 (2-Methylallyl butyrate)

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3D SDF for NP0337042 (2-Methylallyl butyrate)
  Mrv0541 05061308572D          

 10  9  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OCC(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3

> <INCHI_KEY>
AHRIFIYGSJEEKU-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.415966823360993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-2-en-1-yl butanoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.0422639486666663

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043791924111697

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.08540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylprop-2-en-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337042 (2-Methylallyl butyrate)
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PDB for NP0337042 (2-Methylallyl butyrate)
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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7   10                                                       
CONECT    7    2    3    6                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0337042 (2-Methylallyl butyrate)
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SMILES for NP0337042 (2-Methylallyl butyrate)
CCCC(=O)OCC(C)=C
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INCHI for NP0337042 (2-Methylallyl butyrate)
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3
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Synonyms
ValueSource
2-Methylallyl butyric acidGenerator
Butanoic acid, 2-methyl-2-propenyl esterHMDB
Butyric acid, 2-methylallyl esterHMDB
Chemical FormulaC8H14O2
Average Mass142.1956 Da
Monoisotopic Mass142.09938 Da
IUPAC Name2-methylprop-2-en-1-yl butanoate
Traditional Name2-methylprop-2-en-1-yl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCC(C)=C
InChI Identifier
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3
InChI KeyAHRIFIYGSJEEKU-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.39ALOGPS
logP2.04ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.09 m³·mol⁻¹ChemAxon
Polarizability16.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036236  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015094  
KNApSAcK IDNot Available
Chemspider ID220358  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound251530  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References