Monomers

1-O-methyl 4-O-propyl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-6-12-8(10)5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4+
InchI Key
JZVAJEKUWCBLKD-SNAWJCMRSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6688
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

 24 23  0  0  0  0  0  0  0  0999 V2000
   -5.0637   -0.3828   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    0.5078   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -0.3771   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.3672   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.3594    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -1.6281    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.2876    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -0.3947    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.3058    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    1.5596    0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.3399    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    0.3622    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176   -1.4473   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960   -0.0857    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -0.3492   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    1.1182   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    1.2595    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -0.9328    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -1.0339   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    1.3636    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.4892    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    0.3065    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.4503    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.0681   -0.4258 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers