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
   -5.5341    0.7010    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    0.5048    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.9541    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.3252   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878   -0.8824   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.1307    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -1.2694   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -0.9476   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.1058   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.4695    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    0.1057   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.9413    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    1.0524    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -0.2705    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    0.5129    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.7676    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333    0.0090    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    1.1117    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    0.8642   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -1.2954    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -1.4843   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.9526   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.3968   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    1.9841    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.5731    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384    1.7520    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    1.4709   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -0.9021    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -0.0979    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -0.8055   -0.2157 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