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
    5.0792   -1.8443    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -0.6067   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    0.4653   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -0.0395   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    1.0154    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.8140    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.3110   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    1.8890    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    1.8480    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.7894    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.3385   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    1.0234    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695    0.0289   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -0.3817   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    0.6723    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -1.1652    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -0.0408   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -1.7091    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -2.7163   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -2.1432    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -0.7930   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    0.8163    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    1.3352   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -0.2564   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.9047    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    2.8529    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    2.7991    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    0.0070   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    0.0113   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618   -1.4812   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651    1.2196    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175   -0.0928    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    1.4059   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -1.9526    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.8195    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -1.6339    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578    0.4285    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   -0.8883   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699    0.6972   -1.0622 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