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
   -4.5542   -0.7889    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    0.4259   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172    0.3226   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.1982   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    1.0759   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.1396   -0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    0.8038   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.6329    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    1.3213    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1237    1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    0.1562    0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -0.1181    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -1.4310    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -1.4738   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -1.4271   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -1.4634   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -0.4482    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    1.3757   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    0.5193   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592   -0.6386   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    1.1505   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -0.1088   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.5438    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.1820    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.6950    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -2.2895    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -1.5496    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -2.5479   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -1.0773   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -0.9402   -1.2703 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