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Showing NP-Card for ethyl 3-(acetyloxy)hexanoate (NP0152807)

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Record Information
Version2.0
Created at2022-09-02 09:21:41 UTC
Updated at2022-09-02 09:21:41 UTC
NP-MRD IDNP0152807
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethyl 3-(acetyloxy)hexanoate
DescriptionEthyl 3-acetoxyhexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. ethyl 3-(acetyloxy)hexanoate is found in Ananas comosus. Based on a literature review very few articles have been published on Ethyl 3-acetoxyhexanoate.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0152807 (ethyl 3-(acetyloxy)hexanoate)


  Mrv1652309022211212D          

 14 13  0  0  0  0            999 V2000
    2.8875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8579    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
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    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
    1.6500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for NP0152807 (ethyl 3-(acetyloxy)hexanoate)

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.9118    1.3675    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.9009   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    0.8087   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -0.3654   -0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3908   -0.1176    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.4452    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.6548   -0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.7602    1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.2956    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.3871   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -1.1146    0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -2.4048   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -3.2153    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.9446   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.8648    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.6079   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    2.1737    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    2.6697   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.3744    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    1.1473   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    0.4300   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.0612   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.4455    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.1321    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    2.2658    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    1.4793    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    0.3577   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    0.8778   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -0.6127    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -4.0590    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -2.6075    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -3.6790   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  6
  5 23  1  0
  5 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
Download

3D SDF for NP0152807 (ethyl 3-(acetyloxy)hexanoate)


  Mrv1652309022211212D          

 14 13  0  0  0  0            999 V2000
    2.8875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8579    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
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    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
    1.6500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0152807

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3

> <INCHI_KEY>
UYBMIHNGXIOMAW-UHFFFAOYSA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.25

> <EXACT_MASS>
202.12050906

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.802631661657898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(acetyloxy)hexanoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.5239124816666672

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.730390706910904

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
51.258300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(acetyloxy)hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0152807 (ethyl 3-(acetyloxy)hexanoate)

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PDB for NP0152807 (ethyl 3-(acetyloxy)hexanoate)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.390  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.770  -4.001   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.540  -5.335   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.080  -5.335   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.064  -3.096   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0152807 (ethyl 3-(acetyloxy)hexanoate)
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SMILES for NP0152807 (ethyl 3-(acetyloxy)hexanoate)
CCCC(CC(=O)OCC)OC(C)=O
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INCHI for NP0152807 (ethyl 3-(acetyloxy)hexanoate)
InChI=1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3
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Synonyms
ValueSource
Ethyl 3-acetoxyhexanoic acidGenerator
Chemical FormulaC10H18O4
Average Mass202.2500 Da
Monoisotopic Mass202.12051 Da
IUPAC Nameethyl 3-(acetyloxy)hexanoate
Traditional Nameethyl 3-(acetyloxy)hexanoate
CAS Registry NumberNot Available
SMILES
CCCC(CC(=O)OCC)OC(C)=O
InChI Identifier
InChI=1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3
InChI KeyUYBMIHNGXIOMAW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ananas comosusLOTUS Database
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
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • 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
logP2.07ALOGPS
logP1.52ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.26 m³·mol⁻¹ChemAxon
Polarizability21.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID80743  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89464  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]