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
    6.3108    0.5382   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.9349   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -0.3502   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -0.0400   -0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.9705    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -2.1860    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -0.5455    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -1.4121    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -1.0171    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -1.9128    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    0.2980    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    0.7013    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    0.1905   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    0.6925   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -0.3053   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    1.3640   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    0.2072    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    1.5032   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039    1.5987    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -0.8518    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -0.9723   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    0.5048    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -2.4573    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.4843    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    1.8237    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   -0.9057   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    0.5413   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881   -0.1275    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873    1.5502    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059    1.1212   -1.3113 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