Showing NP-Card for 2-Propenyl 2-ethylbutanoate (NP0338269)

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Record Information
Version2.0
Created at2024-09-11 14:39:58 UTC
Updated at2024-09-11 14:39:58 UTC
NP-MRD IDNP0338269
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Propenyl 2-ethylbutanoate
Description2-Propenyl 2-ethylbutanoate, also known as allyl 2-ethyl butyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Propenyl 2-ethylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Propenyl 2-ethylbutanoate is a cherry-pit, ethereal, and fruit tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338269 (2-Propenyl 2-ethylbutanoate)

  Mrv0541 05061308562D          

 11 10  0  0  0  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -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
    2.0625   -2.1434    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0338269 (2-Propenyl 2-ethylbutanoate)

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3D SDF for NP0338269 (2-Propenyl 2-ethylbutanoate)
  Mrv0541 05061308562D          

 11 10  0  0  0  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -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
    2.0625   -2.1434    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338269

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3

> <INCHI_KEY>
NBKXNUWCFMZFMM-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.148591307341825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl 2-ethylbutanoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.786457620333333

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.082019469130547

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.97890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 2-ethylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338269 (2-Propenyl 2-ethylbutanoate)
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PDB for NP0338269 (2-Propenyl 2-ethylbutanoate)
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      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.770  -4.001   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.770  -1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    8                                                       
CONECT    7    4   11                                                       
CONECT    8    5    6    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0338269 (2-Propenyl 2-ethylbutanoate)
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SMILES for NP0338269 (2-Propenyl 2-ethylbutanoate)
CCC(CC)C(=O)OCC=C
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INCHI for NP0338269 (2-Propenyl 2-ethylbutanoate)
InChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
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Synonyms
ValueSource
2-Propenyl 2-ethylbutanoic acidGenerator
2-Propenyl 2-ethylbutyrateHMDB
Allyl 2-ethyl butyrateHMDB
Allyl 2-ethylbutanoateHMDB
Allyl 2-ethylbutyrateHMDB
Butanoic acid, 2-ethyl-, 2-propen-1-yl esterHMDB
Butanoic acid, 2-ethyl-, 2-propenyl esterHMDB
Butyric acid, 2-ethyl-, 2-propenyl esterHMDB
Butyric acid, 2-ethyl-, allyl esterHMDB
Butyric acid, 2-ethyl-, allyl ester (8ci)HMDB
Chemical FormulaC9H16O2
Average Mass156.2221 Da
Monoisotopic Mass156.11503 Da
IUPAC Nameprop-2-en-1-yl 2-ethylbutanoate
Traditional Nameprop-2-en-1-yl 2-ethylbutanoate
CAS Registry NumberNot Available
SMILES
CCC(CC)C(=O)OCC=C
InChI Identifier
InChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
InChI KeyNBKXNUWCFMZFMM-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
logP3.05ALOGPS
logP2.79ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.98 m³·mol⁻¹ChemAxon
Polarizability18.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036208  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015066  
KNApSAcK IDNot Available
Chemspider ID55337  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61408  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References