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
   -4.7847   -0.1859    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.4880    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.5648    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    0.3770    1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    0.3623    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    0.5296   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1614    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.1575   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -0.0397    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -0.2141    1.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -0.0459   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -0.2371   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656   -0.1712    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -1.0554   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    0.7455   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.5191   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.4993    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.6551    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    1.5490    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.0204    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.3003   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    0.4854   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -1.2509   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.2015    0.6823 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