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
-3.0368 0.1305 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5093 -0.3671 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 0.0450 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -0.5160 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 0.2761 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 1.5189 0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 -0.3167 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 0.4762 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -0.1068 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -1.3431 -0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 0.7249 -0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.1402 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 -0.3241 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 1.0415 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8924 0.4154 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 -0.6470 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 0.1443 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 -1.4438 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4289 1.1492 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 -1.3787 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 1.5750 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 0.6706 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6978 -0.9387 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 0.2339 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1318 -0.3004 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 0.4397 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 -1.2990 2.6473 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