Monomers

4-O-tert-butyl 1-O-(3-methylbutyl) (E)-but-2-enedioate

Identifiers

IUPAC name
4-O-tert-butyl 1-O-(3-methylbutyl) (E)-but-2-enedioate
InchI
InChI=1S/C13H22O4/c1-10(2)8-9-16-11(14)6-7-12(15)17-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+
InchI Key
RPMOGNGFDKQDPK-VOTSOKGWSA-N
SMILES
CC(CCOC(=O)/C=C/C(=O)OC(C)(C)C)C
Canonical SMILES
CC(C)CCOC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)CCOC(=O)/C=C/C(=O)OC(C)(C)C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.4736
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.8469    0.7148   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -0.6060   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -0.4463   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    0.1672    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    0.3016    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    1.0637   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    1.6645   -1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    1.1450   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    0.4955   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.5644   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    1.2413   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.1186    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -0.1280    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.2796    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -0.7801   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -0.9349    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -1.6161    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606    0.9860    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481    1.5088   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119    0.6447   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -0.9834   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    0.1139   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -1.4502   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    1.1257    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.5345    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    1.7541   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.0904    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    1.7668   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    1.8666    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    1.1659    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -1.0495   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -1.6666   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -0.0429   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -0.3625    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.8785    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -1.2010    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295   -2.6163    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -1.7203    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -1.3438    1.2234 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  2 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  8 26  1  0
  9 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers