Monomers

CID 14615303

Identifiers

IUPAC name
4-O-butan-2-yl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-7(2)13-9(11)6-5-8(10)12-3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
CUTKIAHYYRJIBZ-AATRIKPKSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0573
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

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.4510   -0.7006    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.8331    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.4137    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.1482   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    0.2139    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    0.5116    1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -0.0437   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.0278    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -0.2395   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.5347   -1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.1767    0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -0.4387   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    1.6206   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -1.7052    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.0611    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -0.4540    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -1.6505    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -1.1229   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    0.6494    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -0.2958   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    0.2793    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    0.4286   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645   -0.5757   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6683   -1.3770   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    1.3764   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    2.0302    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    2.3876   -0.3141 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
  3 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers