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
    5.2437    1.4116   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -0.0398   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -0.8285    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -0.3107   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -0.7327    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -1.6845    0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.0829   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.4623   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    0.1927   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    1.1347   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -0.2015   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.3956   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082   -0.3189   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -0.1433    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    1.5659    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    1.7416    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    2.0846   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.1458   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -0.4390   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.9040   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -0.7685    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    0.7417   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -1.2713    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    0.1890   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    1.4772   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    0.0845   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -1.4016   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106   -1.0552    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2987    0.0077    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    0.7635    1.5309 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