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
   -5.3228    0.9755    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -0.5366    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -0.9495   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -0.4474    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.6658   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -1.3166   -1.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.1530   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.3609   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    0.1524   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.8044    0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.0520   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.4061   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.1133    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    0.4933    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167    1.3215    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    1.3984    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    1.4315    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367   -0.9284    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520   -0.9179    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -0.3898   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -2.0408   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    0.4046    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -0.9200   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.0768   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    1.5198   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.1729    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.2105    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4352    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -0.2304    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    0.6408   -0.5342 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