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
    5.9376    0.5178   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    0.8407   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.2199    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.6156    1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    0.4990   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -0.1064    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    0.1711   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599    0.9957   -1.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -0.4894    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.3241    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.0865    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -0.7584   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -1.2135    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753    0.6562   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    1.1333    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.5405    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.2149   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.8256    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.8199    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    1.4000   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    1.1817    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -1.6000   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.1257   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -1.0524   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.8999    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -1.8352    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -0.6014    1.8364 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