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Showing NP-Card for trideca-4,11-dien-7,9-diyn-1-yl acetate (NP0186175)

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Record Information
Version2.0
Created at2022-09-04 01:54:36 UTC
Updated at2022-09-04 01:54:36 UTC
NP-MRD IDNP0186175
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrideca-4,11-dien-7,9-diyn-1-yl acetate
DescriptionTrideca-4,11-dien-7,9-diyn-1-yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on trideca-4,11-dien-7,9-diyn-1-yl acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0186175 (trideca-4,11-dien-7,9-diyn-1-yl acetate)


  Mrv1652309042203542D          

 17 16  0  0  0  0            999 V2000
    1.7605    8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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  3  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
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3D MOL for NP0186175 (trideca-4,11-dien-7,9-diyn-1-yl acetate)

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3D SDF for NP0186175 (trideca-4,11-dien-7,9-diyn-1-yl acetate)

  Mrv1652309042203542D          

 17 16  0  0  0  0            999 V2000
    1.7605    8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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  3  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0186175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC#CC#CCC=CCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,10-11H,9,12-14H2,1-2H3

> <INCHI_KEY>
LKCMSCBQNONMEP-UHFFFAOYSA-N

> <FORMULA>
C15H18O2

> <MOLECULAR_WEIGHT>
230.307

> <EXACT_MASS>
230.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37001887375216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trideca-4,11-dien-7,9-diyn-1-yl acetate

> <JCHEM_LOGP>
3.6931353573333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993834089963748

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
73.65140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trideca-4,11-dien-7,9-diyn-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0186175 (trideca-4,11-dien-7,9-diyn-1-yl acetate)
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PDB for NP0186175 (trideca-4,11-dien-7,9-diyn-1-yl acetate)
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       3.286  15.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  14.217   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.953  13.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.953  11.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953  10.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953   8.827   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.621   3.437   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.955   1.127   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0186175 (trideca-4,11-dien-7,9-diyn-1-yl acetate)
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SMILES for NP0186175 (trideca-4,11-dien-7,9-diyn-1-yl acetate)
CC=CC#CC#CCC=CCCCOC(C)=O
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INCHI for NP0186175 (trideca-4,11-dien-7,9-diyn-1-yl acetate)
InChI=1S/C15H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,10-11H,9,12-14H2,1-2H3
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Synonyms
ValueSource
Trideca-4,11-dien-7,9-diyn-1-yl acetic acidGenerator
Chemical FormulaC15H18O2
Average Mass230.3070 Da
Monoisotopic Mass230.13068 Da
IUPAC Nametrideca-4,11-dien-7,9-diyn-1-yl acetate
Traditional Nametrideca-4,11-dien-7,9-diyn-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC=CC#CC#CCC=CCCCOC(C)=O
InChI Identifier
InChI=1S/C15H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,10-11H,9,12-14H2,1-2H3
InChI KeyLKCMSCBQNONMEP-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 alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol 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
logP3.69ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity73.65 m³·mol⁻¹ChemAxon
Polarizability28.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162877643  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]