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
    6.0365    0.2211   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -0.1333   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.9670   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    0.6242   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    0.3631    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.4259    1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.0156    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -0.2390    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -0.5845    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.8364    1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.6487   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -0.9292   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -0.0428   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    0.1832    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -0.3513    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696    1.3121   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -0.0863   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.0749   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.3012    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    1.0654   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    1.9551   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.0305   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -0.2113    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -1.9951   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -1.0272   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    0.9850   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -0.3604   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.7606    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    0.5588    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530    0.9361    1.4735 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