Monomers

t-Butyl methyl fumarate

Identifiers

IUPAC name
4-O-tert-butyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-9(2,3)13-8(11)6-5-7(10)12-4/h5-6H,1-4H3/b6-5+
InchI Key
LEKWCGTZPGQABT-AATRIKPKSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)(C)OC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0573
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

 27 26  0  0  0  0  0  0  0  0999 V2000
    5.4900    0.0141    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    0.1151    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -0.6838    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.4856    1.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.5369    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.3222   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.5041   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.3503   -1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -0.2249   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.1347   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -1.1210    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    1.2446    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -0.3126   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -0.8882    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    0.0206    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.9131    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -1.1646    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.9397   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -0.7236    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -1.1441    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -2.1424    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    1.2382    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    1.9203    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    1.6631   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -1.0753   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.6785   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -0.6550   -1.9307 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
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
 11 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
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers