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
   -3.9732    0.9205    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.0308    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    0.6774   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.0388   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -1.3312   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -1.9063   -1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -1.9819   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.5965   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -0.3320    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.6304    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.1246    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    1.1175    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.9614    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    0.8454    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    0.6288   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -0.9436    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -0.0952    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    1.7119    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    0.7806   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -3.0390   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -2.3406   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    0.9975    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    1.8136    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    1.6140    0.2502 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