Monomers

2-Ethylidene-3-oxobutyric acid methyl ester

Identifiers

IUPAC name
methyl (E)-2-acetylbut-2-enoate
InchI
InChI=1S/C7H10O3/c1-4-6(5(2)8)7(9)10-3/h4H,1-3H3/b6-4+
InchI Key
APFYEWRWAZDBLH-GQCTYLIASA-N
SMILES
COC(=O)/C(=C/C)/C(=O)C
Canonical SMILES
CC=C(C(=O)C)C(=O)OC
Isomeric SMILES
C/C=C(\C(=O)C)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O3
Heavy Atom Count
10
Molecular Weight
142.154
Exact Molecular Weight
142.063
Valence Electrons
56
Radical Electrons
0
tPSA
43.37
MolLogP
0.6947
H Bond Acceptors
3
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

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.2805    0.1508    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.3089    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    0.4306    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    1.6274    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -0.1751   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -1.4493   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -2.1300   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    0.6444   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    0.1223   -0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    2.0476    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    0.6948    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    0.7720   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.7599    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -2.0243   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -3.1598   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -1.6283   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -2.1691   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.1396    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    2.6786   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    2.4966    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers