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
    5.1756   -0.9864    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    0.3713    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    0.5772   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.3108   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -0.3889   -0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.8046    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.2595    1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.7609    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.3066   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.2942    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -0.7142    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.1789   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.1654   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   -1.2499    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    0.6528   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288    1.0803    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    1.3672    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -0.9725    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -1.7221    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -1.2307    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.6869    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.5314   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    1.6751   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.0272   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -1.3179   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -1.1259    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.0526   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955   -1.5025    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -1.4023   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -1.9303   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019   -0.0557   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    1.6753   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    0.6401   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045    2.1017    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828    0.7017    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    1.1994    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040    0.8942    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.3032    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4541    1.7496 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