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
    5.4116   -0.3560    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.2383   -0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.0100   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.1046   -2.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    0.1040   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.0133   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    0.0912   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.2981   -1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -0.0399    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.0437    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.3791   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -1.0520   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.0907    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    0.3515    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -1.3837    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.1085   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    0.2868   -2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.1942    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    2.1924    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    1.3384   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.7025    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -1.1176   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -2.0380    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -0.8163   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.8977    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.5977    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -0.7337    2.3546 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