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Showing NP-Card for (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone (NP0334999)

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Record Information
Version2.0
Created at2024-09-10 23:25:48 UTC
Updated at2024-09-10 23:25:48 UTC
NP-MRD IDNP0334999
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-(Z)-2-(5-Tetradecenyl)cyclobutanone
Description Based on a literature review very few articles have been published on (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334999 ((±)-(Z)-2-(5-Tetradecenyl)cyclobutanone)


  Mrv2104 05262301582D          

 19 19  0  0  0  0            999 V2000
   -5.5040    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    1.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
Download

3D MOL for NP0334999 ((±)-(Z)-2-(5-Tetradecenyl)cyclobutanone)

Download
3D SDF for NP0334999 ((±)-(Z)-2-(5-Tetradecenyl)cyclobutanone)

  Mrv2104 05262301582D          

 19 19  0  0  0  0            999 V2000
   -5.5040    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    1.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCC1CCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h9-10,17H,2-8,11-16H2,1H3/b10-9-

> <INCHI_KEY>
ITFDRFJPWYWSMZ-KTKRTIGZNA-N

> <FORMULA>
C18H32O

> <MOLECULAR_WEIGHT>
264.453

> <EXACT_MASS>
264.24531565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06369550788308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one

> <JCHEM_LOGP>
6.559514201333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.41176466453464

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
84.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334999 ((±)-(Z)-2-(5-Tetradecenyl)cyclobutanone)
Download
PDB for NP0334999 ((±)-(Z)-2-(5-Tetradecenyl)cyclobutanone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.274   0.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.274  -1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.363  -1.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.363   0.802   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.274   1.891   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.028  -1.891   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.701  -1.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.367  -1.891   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.037  -1.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.705  -1.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.375  -1.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.959  -1.091   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.286  -1.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.621  -1.091   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.948  -1.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.283  -1.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.610  -1.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.945  -1.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.274  -1.860   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    1    3    5                                                  
CONECT    5    4                                                            
CONECT    6    3    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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

Download
3D PDB for NP0334999 ((±)-(Z)-2-(5-Tetradecenyl)cyclobutanone)
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SMILES for NP0334999 ((±)-(Z)-2-(5-Tetradecenyl)cyclobutanone)
CCCCCCCC\C=C/CCCCC1CCC1=O
Download
INCHI for NP0334999 ((±)-(Z)-2-(5-Tetradecenyl)cyclobutanone)
InChI=1/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h9-10,17H,2-8,11-16H2,1H3/b10-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H32O
Average Mass264.4530 Da
Monoisotopic Mass264.24532 Da
IUPAC Name2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one
Traditional Name2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCC1CCC1=O
InChI Identifier
InChI=1/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h9-10,17H,2-8,11-16H2,1H3/b10-9-
InChI KeyITFDRFJPWYWSMZ-KTKRTIGZNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
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
logP6.56ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity84.55 m³·mol⁻¹ChemAxon
Polarizability35.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available