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
   -3.3973   -0.4197   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    0.3970    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -0.2021    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -0.3009    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    0.7749    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    1.9088    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    0.6342    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.5349    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.6826    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -1.8192    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.4163   -0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.2000   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.8318   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -1.2352   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    0.1900   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    1.4380   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    0.3837    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.3587    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -1.2310    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    1.5028    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.4070    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.8811   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    0.6309    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.7102   -1.4417 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