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
-3.4642 1.2985 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8797 0.4335 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -0.7228 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9918 -0.3293 -0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 -0.5724 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 -1.2049 -1.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 -0.1358 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 -0.4122 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8316 -0.0188 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -0.2854 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 0.6757 1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 1.1180 2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -1.6824 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 0.9354 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 2.2993 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 1.4118 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 1.0195 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -0.0193 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -1.2622 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 0.4070 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 -0.9497 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5931 1.0107 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5973 0.5165 3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 2.1929 2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 -2.6539 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 -1.1783 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -1.8913 -1.1996 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