Monomers
Fumaric acid, isobutyl isopropyl ester
Identifiers
IUPAC name
1-O-(2-methylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C11H18O4/c1-8(2)7-14-10(12)5-6-11(13)15-9(3)4/h5-6,8-9H,7H2,1-4H3/b6-5+
InchI Key
LACYJSOAGUDVKR-AATRIKPKSA-N
SMILES
CC(COC(=O)/C=C/C(=O)OC(C)C)C
Canonical SMILES
CC(C)COC(=O)C=CC(=O)OC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C/C(=O)OC(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H18O4
Heavy Atom Count
15
Molecular Weight
214.261
Exact Molecular Weight
214.1205
Valence Electrons
86
Radical Electrons
0
tPSA
52.6
MolLogP
1.6934
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
33 32 0 0 0 0 0 0 0 0999 V2000
4.6056 -0.5931 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4429 0.1919 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 1.2228 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 0.6838 0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 1.4479 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 2.6876 0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 0.9078 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 1.7223 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 1.2528 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 2.0771 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 -0.0872 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 -0.5765 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 -1.5165 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4116 -1.1984 -2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2357 -0.7567 1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 -0.3670 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6613 -1.6754 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 -0.3464 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 0.7236 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6702 1.9893 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3122 1.7189 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 -0.1451 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 2.7812 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 0.3169 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5570 -1.0141 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9890 -1.9392 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3373 -2.3678 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3331 -2.3121 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3772 -0.9420 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 -0.9089 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 -0.9613 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -1.6892 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 -0.3271 2.7034 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
12 13 1 0
12 14 1 0
2 15 1 0
1 16 1 0
1 17 1 0
1 18 1 0
2 19 1 0
3 20 1 0
3 21 1 0
7 22 1 0
8 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
15 31 1 0
15 32 1 0
15 33 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers