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
    5.5580   -0.7927    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.4583   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -0.0962   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.2803   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.1014   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.1297    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.6502    1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.0083    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    0.9185    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    1.0379    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    1.9109    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.1608    0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.2359    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    0.0351    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068    1.5768   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158   -0.8929   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    0.6343   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.1729    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -0.6436    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362   -1.8556    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -1.3412   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    0.2190   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.7656   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -2.1255   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -1.5727    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -0.7014   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    1.5919    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    0.8030    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -0.9906    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    0.0895    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725    2.1166    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376    1.3785   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    2.1644   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666   -0.5206   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -1.3693   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -1.7184   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    1.0864   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424    0.2032   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    1.4280   -0.4058 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