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
   -4.4174   -1.5134    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -0.4706    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -0.8838   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    0.0764   -0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    1.3573   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524    1.7071   -1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.3622   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    2.2371   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    1.0992   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.0495   -0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    1.2662   -1.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.2647   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -0.2163    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -1.2960    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -2.3155    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -1.8679    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033   -1.0215    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    0.4798    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.3919    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -0.9746   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -1.8719   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    3.3633   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    3.2052   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -0.5913   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    0.7401   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    0.6002    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.6124    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -2.2856    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -1.2124   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.1842    1.7550 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