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
   -4.6578   -0.5976    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.1870    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -0.5812   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -0.2626   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    0.9918   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    1.9635   -0.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    1.1721    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    0.1448    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.3819    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    1.5510    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.6693    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -0.3588    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    0.0195    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -1.6927    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -0.4845   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.8827    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.7346    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.2369   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.7087   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    2.1706    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -0.8713   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.7127    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -0.6455   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.9596    1.3451 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