Monomers

Ethyl isopropyl fumarate

Identifiers

IUPAC name
1-O-ethyl 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)5-6-9(11)13-7(2)3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
ROFBPKZKLDNKGW-AATRIKPKSA-N
SMILES
CCOC(=O)/C=C/C(=O)OC(C)C
Canonical SMILES
CCOC(=O)C=CC(=O)OC(C)C
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OC(C)C
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
    4.7851    0.3824   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -0.8106   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -0.9315   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.1611    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.1939    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    0.0886    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.9730   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -1.0056   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -2.0096   -0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    0.0518    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    0.0201    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    0.0522    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    1.1339   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    1.2369   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    0.1069   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    0.7510   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -1.7078   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.6278    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.9590    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -1.8016   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -0.9700    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -0.0644    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    1.1032    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343   -0.6838    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    1.6092    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    0.8134   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    1.9221   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  7 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