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Showing NP-Card for 5(6)-Butyl-1,4-dioxan-2-one (NP0335788)

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Record Information
Version2.0
Created at2024-09-11 03:14:21 UTC
Updated at2024-09-11 03:14:21 UTC
NP-MRD IDNP0335788
Secondary Accession NumbersNone
Natural Product Identification
Common Name5(6)-Butyl-1,4-dioxan-2-one
Description Based on a literature review very few articles have been published on 5(6)-Butyl-1,4-dioxan-2-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335788 (5(6)-Butyl-1,4-dioxan-2-one)


  Mrv2104 05262305462D          

 22 22  0  0  0  0            999 V2000
   -5.5506    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673   -0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  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
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
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3D MOL for NP0335788 (5(6)-Butyl-1,4-dioxan-2-one)

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3D SDF for NP0335788 (5(6)-Butyl-1,4-dioxan-2-one)

  Mrv2104 05262305462D          

 22 22  0  0  0  0            999 V2000
   -5.5506    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673   -0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  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
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335788

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1COC(=O)CO1.CCCCC1COCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/2C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7;1-2-3-4-7-5-10-6-8(9)11-7/h2*7H,2-6H2,1H3

> <INCHI_KEY>
STMQLPKECANUQX-UHFFFAOYNA-N

> <FORMULA>
C16H28O6

> <MOLECULAR_WEIGHT>
316.394

> <EXACT_MASS>
316.188588622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
17.18181933127923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butyl-1,4-dioxan-2-one; 6-butyl-1,4-dioxan-2-one

> <JCHEM_LOGP>
1.4051366056666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.230629716073959

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
40.041999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-butyl-1,4-dioxan-2-one; 6-butyl-1,4-dioxan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335788 (5(6)-Butyl-1,4-dioxan-2-one)
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PDB for NP0335788 (5(6)-Butyl-1,4-dioxan-2-one)
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     -10.361   0.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.361  -0.659   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.031  -1.429   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.699  -0.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.699   0.882   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.031   1.645   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -11.699  -1.429   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.369   1.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.031   0.882   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.701   1.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.363   0.882   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.701   0.666   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.701  -0.874   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.031  -1.645   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.361  -0.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.361   0.666   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.031   1.429   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.363  -1.645   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.699  -1.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.031  -0.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.366  -1.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.699  -0.874   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
CONECT   18   13                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0335788 (5(6)-Butyl-1,4-dioxan-2-one)
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SMILES for NP0335788 (5(6)-Butyl-1,4-dioxan-2-one)
CCCCC1COC(=O)CO1.CCCCC1COCC(=O)O1
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INCHI for NP0335788 (5(6)-Butyl-1,4-dioxan-2-one)
InChI=1/2C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7;1-2-3-4-7-5-10-6-8(9)11-7/h2*7H,2-6H2,1H3
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SynonymsNot Available
Chemical FormulaC16H28O6
Average Mass316.3940 Da
Monoisotopic Mass316.18859 Da
IUPAC Name5-butyl-1,4-dioxan-2-one; 6-butyl-1,4-dioxan-2-one
Traditional Name5-butyl-1,4-dioxan-2-one; 6-butyl-1,4-dioxan-2-one
CAS Registry NumberNot Available
SMILES
CCCCC1COC(=O)CO1.CCCCC1COCC(=O)O1
InChI Identifier
InChI=1/2C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7;1-2-3-4-7-5-10-6-8(9)11-7/h2*7H,2-6H2,1H3
InChI KeySTMQLPKECANUQX-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
logP1.41ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.04 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings2ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available