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
    6.0831    0.0671   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    0.5608   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -0.6290    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.3628    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.4739    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    1.0053    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.7334    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    0.1564    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    0.3887    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    1.1496    1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -0.2144   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.0065    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -0.7834   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420   -0.4853   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    0.8472   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482   -0.2843   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -0.8253    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.3317    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    1.0319   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -1.3624   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -1.1653    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    1.3956    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -0.4949   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.3215    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    1.0805   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869   -0.3539   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418   -1.8569   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942   -1.1899   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978    0.5605   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3992   -0.4598    0.3718 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