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
   -3.3461    1.1720   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -0.3309   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -1.0414    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -0.7113    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -1.2809    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.0864    2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -0.9715    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -0.1435    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    0.1431    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -0.4151    1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    1.0144   -0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    1.2508   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    1.4006   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.7092   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.3672    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -0.5142   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -0.5851   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -2.1219    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -0.6803    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -1.4575    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    0.3457   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    0.5629    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    1.0968   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    2.2777    0.0424 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