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Showing NP-Card for acetyl octanoate (NP0196690)

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Record Information
Version2.0
Created at2022-09-04 14:49:13 UTC
Updated at2022-09-04 14:49:13 UTC
NP-MRD IDNP0196690
Secondary Accession NumbersNone
Natural Product Identification
Common Nameacetyl octanoate
DescriptionUNII-B96Q4683ST belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. acetyl octanoate is found in Mandragora autumnalis. Based on a literature review very few articles have been published on UNII-B96Q4683ST.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0196690 (acetyl octanoate)


  Mrv1652309042216492D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for NP0196690 (acetyl octanoate)

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.3573   -0.0309    1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.4833    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    0.7820   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    0.5068   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.2926   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    0.3631   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -0.5750   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -0.0260   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    0.8600   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.4938    0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -0.0057    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935   -0.4806    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    0.8889    0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -0.8591    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    0.2373    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    0.8575    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -1.0381    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -1.1354    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    1.3563   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    1.3700    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.0817   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    1.4870   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.4264   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -1.2964   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.3068   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.6352   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -0.7325   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.5529   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -1.3956    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    0.3154    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.7360    3.0337 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  END
Download

3D SDF for NP0196690 (acetyl octanoate)


  Mrv1652309042216492D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0196690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-3-4-5-6-7-8-10(12)13-9(2)11/h3-8H2,1-2H3

> <INCHI_KEY>
ADCQBLMDYBHFGK-UHFFFAOYSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.531085891514408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acetyl octanoate

> <JCHEM_LOGP>
2.610859753666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.964670090156328

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
49.71390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
acetyl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0196690 (acetyl octanoate)

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PDB for NP0196690 (acetyl octanoate)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      18.576   6.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0196690 (acetyl octanoate)
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SMILES for NP0196690 (acetyl octanoate)
CCCCCCCC(=O)OC(C)=O
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INCHI for NP0196690 (acetyl octanoate)
InChI=1S/C10H18O3/c1-3-4-5-6-7-8-10(12)13-9(2)11/h3-8H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O3
Average Mass186.2510 Da
Monoisotopic Mass186.12559 Da
IUPAC Nameacetyl octanoate
Traditional Nameacetyl octanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)OC(C)=O
InChI Identifier
InChI=1S/C10H18O3/c1-3-4-5-6-7-8-10(12)13-9(2)11/h3-8H2,1-2H3
InChI KeyADCQBLMDYBHFGK-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
Mandragora autumnalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid anhydride
    • 

  • 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
logP2.61ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.71 m³·mol⁻¹ChemAxon
Polarizability21.53 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 ID9484918  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11309950  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]