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
-4.4471 0.8157 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 0.6862 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2087 -0.0776 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9060 -0.2770 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2272 0.2251 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 0.8731 1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 -0.0018 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 0.5024 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 0.3102 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 0.7902 0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2401 -0.4046 -0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 -0.5930 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 -1.3676 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8790 1.7847 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0873 -0.0501 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2885 0.9038 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 0.1271 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 1.6829 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1523 0.5267 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 -0.5545 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 1.0798 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2345 -0.3523 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8291 0.1297 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7413 -1.6209 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -1.8765 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 -1.2219 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 -2.0398 1.1197 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