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
   -4.1770   -0.5882    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394    0.6363   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    1.3281   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.3893   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.7876   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.9658    0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.1176   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.2740    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -0.6536   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -1.8193   -0.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -0.2703    0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -1.1280    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656   -0.7389    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.4308    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -1.4757   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    1.3269   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.3782   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    2.1804   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    1.7064    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.1230   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    1.2777    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611   -1.2799    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -2.0813   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -0.5439   -0.5823 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