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
-3.7074 -0.5221 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3703 0.7414 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 0.4792 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 -0.1147 0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 0.4490 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0044 1.5547 1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -0.1497 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 0.4306 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 -0.1457 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -1.2479 -0.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8879 0.4563 0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0759 -0.1882 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 -0.4596 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 -0.6030 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 -1.4411 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -0.4959 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 1.4812 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3155 1.1841 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 1.4453 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 -1.1166 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 1.3803 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 0.5977 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5585 -0.7424 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9223 -0.9177 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 -0.4234 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 -0.1171 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 -1.5147 1.2735 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