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
-3.8000 0.9828 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -0.4713 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4299 -0.7358 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2287 -0.0193 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 -0.6435 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 -1.8973 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 0.1160 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -0.4824 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 0.2840 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 1.5467 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8880 -0.3218 0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0727 0.4730 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 -0.3151 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4875 1.5645 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 1.1059 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 1.4478 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3391 -1.0355 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 -0.8355 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 -1.8268 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 1.1962 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 -1.5567 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8132 1.5481 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4913 0.3810 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8246 0.1892 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 -0.5914 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 0.7620 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 -0.8648 -2.5256 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