Monomers

Fumaric acid 1-methyl 4-tert-pentyl ester

Identifiers

IUPAC name
1-O-methyl 4-O-(2-methylbutan-2-yl) (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-5-10(2,3)14-9(12)7-6-8(11)13-4/h6-7H,5H2,1-4H3/b7-6+
InchI Key
ZUXMGIMZRCLDCZ-VOTSOKGWSA-N
SMILES
COC(=O)/C=C/C(=O)OC(CC)(C)C
Canonical SMILES
CCC(C)(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)(C)OC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.4474
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

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.1154    1.0458   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.2280   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    0.6755   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    1.8307   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -0.1300   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.3432   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -0.4619    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -1.5989    0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.0249   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -0.6485    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.2920   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    1.5836    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -1.0623    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -1.9012   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283    1.3249    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    1.9327   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995    0.4601   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -1.1186    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.3335   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    0.5327   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -0.1627   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    2.3103    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    2.0678    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    1.3644    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -1.2950    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -2.0480    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.3169    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -2.1433   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.6863   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -2.7764   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 10 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers