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Showing NP-Card for (±)-2-Dodecylcyclobutanone (NP0335504)

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Record Information
Version2.0
Created at2024-09-11 01:54:45 UTC
Updated at2024-09-11 01:54:45 UTC
NP-MRD IDNP0335504
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-2-Dodecylcyclobutanone
Description Based on a literature review very few articles have been published on (±)-2-Dodecylcyclobutanone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335504 ((±)-2-Dodecylcyclobutanone)


  Mrv2104 05262304262D          

 17 17  0  0  0  0            999 V2000
   -4.7900    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    1.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.6011    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  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
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0335504 ((±)-2-Dodecylcyclobutanone)

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3D SDF for NP0335504 ((±)-2-Dodecylcyclobutanone)

  Mrv2104 05262304262D          

 17 17  0  0  0  0            999 V2000
   -4.7900    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    1.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.6011    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  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
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC1CCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3

> <INCHI_KEY>
VVKRFZDUZMLMQM-UHFFFAOYNA-N

> <FORMULA>
C16H30O

> <MOLECULAR_WEIGHT>
238.415

> <EXACT_MASS>
238.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.337310509874705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-dodecylcyclobutan-1-one

> <JCHEM_LOGP>
6.032298528

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4117646409786015

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
74.23089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-dodecylcyclobutanone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335504 ((±)-2-Dodecylcyclobutanone)
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PDB for NP0335504 ((±)-2-Dodecylcyclobutanone)
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      -8.941   0.804   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.941  -1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.030  -1.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.030   0.804   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.942   1.890   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.696  -1.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.369  -1.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.034  -1.890   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.707  -1.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.373  -1.890   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.957  -1.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.289  -1.890   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.618  -1.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.953  -1.890   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.280  -1.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.614  -1.890   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.941  -1.122   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                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Download
3D PDB for NP0335504 ((±)-2-Dodecylcyclobutanone)
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SMILES for NP0335504 ((±)-2-Dodecylcyclobutanone)
CCCCCCCCCCCCC1CCC1=O
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INCHI for NP0335504 ((±)-2-Dodecylcyclobutanone)
InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H30O
Average Mass238.4150 Da
Monoisotopic Mass238.22967 Da
IUPAC Name2-dodecylcyclobutan-1-one
Traditional Name2-dodecylcyclobutanone
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC1CCC1=O
InChI Identifier
InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3
InChI KeyVVKRFZDUZMLMQM-UHFFFAOYNA-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
logP6.03ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity74.23 m³·mol⁻¹ChemAxon
Polarizability32.34 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 References