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
    5.3202   -0.4560    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.3117    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    0.4270   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    0.9333   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    0.6005   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0562   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.2155   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.8916   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -0.3234    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.1523   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.7019   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    1.3203   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.8867    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863   -0.4591    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330    0.4026    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -1.4089    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    1.1808   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.5215    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -0.2031   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -0.6530   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.7828   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.8043    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.8389   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.4568    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -1.9700    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -0.4001    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405   -0.8972    0.1588 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