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
   -4.9600    0.3465    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    0.7848    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -0.4257    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    0.0530    0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -0.7915    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -2.0096    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -0.2895   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -1.1452   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -0.6938   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473   -1.5356   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    0.6401   -0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.1041   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.6413    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    1.1230    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    0.3861   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    1.4589    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    1.3510   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -1.0702    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -1.0209   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.7676   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -2.2020    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    1.6669   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    1.8400    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    0.3031   -0.0210 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