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Showing NP-Card for methyl (2z,6z)-octa-2,6-dien-4-ynoate (NP0210551)

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Record Information
Version2.0
Created at2022-09-05 08:25:03 UTC
Updated at2022-09-05 08:25:04 UTC
NP-MRD IDNP0210551
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (2z,6z)-octa-2,6-dien-4-ynoate
DescriptionNot Available
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0210551 (methyl (2z,6z)-octa-2,6-dien-4-ynoate)


  Mrv1652309052210252D          

 11 10  0  0  0  0            999 V2000
    3.3000   -1.4289    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
    2.0625   -2.1434    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
    1.2375   -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
    0.0000    0.0000    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
M  END
Download

3D MOL for NP0210551 (methyl (2z,6z)-octa-2,6-dien-4-ynoate)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.1503    1.3742    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    0.3442   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -0.9481   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -1.3322    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -1.6496    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -2.0410    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.4191    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.3446    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.0053   -0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    0.3568   -0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    1.4105   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    2.2072    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.7162   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.8629    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    0.7055   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -1.6763   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -2.8401    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.7187    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    1.0286   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.7190   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    2.2393   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  3  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
  7 18  1  0
  6 17  1  0
  3 16  1  0
  2 15  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
M  END
Download

3D SDF for NP0210551 (methyl (2z,6z)-octa-2,6-dien-4-ynoate)


  Mrv1652309052210252D          

 11 10  0  0  0  0            999 V2000
    3.3000   -1.4289    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
    2.0625   -2.1434    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
    1.2375   -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
    0.0000    0.0000    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
M  END
> <DATABASE_ID>
NP0210551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C/C#C\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h3-4,7-8H,1-2H3/b4-3-,8-7-

> <INCHI_KEY>
HFSLRPOLEJCQSY-KPDBFRNYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.177

> <EXACT_MASS>
150.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.745881316570632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2Z,6Z)-octa-2,6-dien-4-ynoate

> <JCHEM_LOGP>
2.299869344666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.829631315477017

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.61600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,6Z)-octa-2,6-dien-4-ynoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0210551 (methyl (2z,6z)-octa-2,6-dien-4-ynoate)

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PDB for NP0210551 (methyl (2z,6z)-octa-2,6-dien-4-ynoate)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   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       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -2.667   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+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                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0210551 (methyl (2z,6z)-octa-2,6-dien-4-ynoate)
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SMILES for NP0210551 (methyl (2z,6z)-octa-2,6-dien-4-ynoate)
COC(=O)\C=C/C#C\C=C/C
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INCHI for NP0210551 (methyl (2z,6z)-octa-2,6-dien-4-ynoate)
InChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h3-4,7-8H,1-2H3/b4-3-,8-7-
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H10O2
Average Mass150.1770 Da
Monoisotopic Mass150.06808 Da
IUPAC Namemethyl (2Z,6Z)-octa-2,6-dien-4-ynoate
Traditional Namemethyl (2Z,6Z)-octa-2,6-dien-4-ynoate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C/C#C\C=C/C
InChI Identifier
InChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h3-4,7-8H,1-2H3/b4-3-,8-7-
InChI KeyHFSLRPOLEJCQSY-KPDBFRNYSA-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 OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.3ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.62 m³·mol⁻¹ChemAxon
Polarizability15.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]