NP-MRD: Showing NP-Card for ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate (NP0221597)

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Record Information

Version

1.0

Created at

2022-09-05 23:13:20 UTC

Updated at

2022-09-05 23:13:20 UTC

NP-MRD ID

NP0221597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate

Description

Ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. Based on a literature review very few articles have been published on ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -5.5159    1.3192    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181    1.3890    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    0.2072    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    0.2055   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.7768   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8530   -2.1914   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -2.6411    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4165   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    0.0755   -1.0743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9653   -0.9368   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -2.2472   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.7582    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9493    0.4418    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.6909    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.1576    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492    1.7567    0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    2.0032   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    2.1427    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    0.7295    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.5355    0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396    1.4305    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    0.3593    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710    2.1119    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    1.2673   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    2.3026    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    0.3365    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -0.6686    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    0.1855   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    1.2550   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -2.4051   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -2.9110   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.9711    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -3.5959    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -2.9073    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.2869   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.3571   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    0.8842   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.5286   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.0796   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -2.6913   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -2.3367    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.9909   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    1.8772    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -0.5837    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    1.0936    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    2.9892   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    1.2026   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.5379    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984    2.8912    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984    1.1992    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  6
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END


  Mrv1652309062201132D          

 20 20  0  0  0  0            999 V2000
   -3.0198   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1(CC)CC(CC)C(CC(=O)OCC)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h13-14H,5-12H2,1-4H3

> <INCHI_KEY>
BIBCGTFDNIZHFK-UHFFFAOYSA-N

> <FORMULA>
C16H30O4

> <MOLECULAR_WEIGHT>
286.412

> <EXACT_MASS>
286.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.77716337899814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate

> <JCHEM_LOGP>
4.432856927666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837176165064277

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
77.9863

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.637  -0.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.647   0.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.174   2.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.184   3.347   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.194   1.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.204   0.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   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    8   20                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19    5                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetic acid	Generator

Chemical Formula

C₁₆H₃₀O₄

Average Mass

286.4120 Da

Monoisotopic Mass

286.21441 Da

IUPAC Name

ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate

Traditional Name

ethyl (6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate

CAS Registry Number

Not Available

SMILES

CCCCC1(CC)CC(CC)C(CC(=O)OCC)OO1

InChI Identifier

InChI=1S/C16H30O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h13-14H,5-12H2,1-4H3

InChI Key

BIBCGTFDNIZHFK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Dialkyl peroxide
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.43	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	77.99 m³·mol⁻¹	ChemAxon
Polarizability	33.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73097622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate (NP0221597)

MOL for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

3D MOL for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

3D SDF for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

3D-SDF for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

PDB for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

3D PDB for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

SMILES for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

INCHI for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

Structure for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)

3D Structure for NP0221597 (ethyl 2-(6-butyl-4,6-diethyl-1,2-dioxan-3-yl)acetate)