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
   -4.1928   -1.5091    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -0.3300   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -0.6008    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.4974   -0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.5672   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.3738    0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    1.7182   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.0170   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    1.2258   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    1.7091   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.0431    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -0.6653    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -1.4192    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362   -1.5227    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -2.4245    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -0.3078   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    0.6146    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -0.7375    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.5255   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    2.4948   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    2.9872   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.0530    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.6612    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.7438   -0.0525 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