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
-2.9027 0.9594 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -0.3719 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 -0.4405 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -0.1697 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0645 -1.1152 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 -2.2401 0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -0.8143 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 0.3650 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 0.5912 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 1.7100 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -0.3823 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 -0.1689 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 0.4164 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 1.1238 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 0.9689 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 1.7766 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1173 -0.5870 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -1.1530 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 -1.4933 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -1.6121 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 1.1607 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7245 0.9072 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1109 -0.8348 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 -0.3179 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 1.4870 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 0.1306 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 0.1043 2.3220 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