Monomers

2-Butenedioic acid (2E)-, 1,4-dipropyl ester

Identifiers

IUPAC name
dipropyl (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InchI Key
DSTWFRCNXMNXTR-AATRIKPKSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Canonical SMILES
CCCOC(=O)C=CC(=O)OCCC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.449
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

 30 29  0  0  0  0  0  0  0  0999 V2000
   -6.1717   -0.0700    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.0286   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.8707    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.8619    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    0.2238    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.3307    0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    0.0562    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    1.0939    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.9869   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    2.0093   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -0.2272   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -0.4341   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -0.0473    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326   -0.3434   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -1.0185   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    0.7386   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    0.0517    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -0.2656   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    1.0793   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074   -1.9167    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -0.5047    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -0.9091   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    2.0983    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -1.4909   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.1705   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.0349    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -0.6841    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672   -1.4374    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399   -0.0642   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735    0.2432    0.5165 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
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers