Monomers
Butanedioic acid, methyl, diisobutyl ester
Identifiers
IUPAC name
bis(2-methylpropyl) (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-9(2)7-16-12(14)6-11(5)13(15)17-8-10(3)4/h6,9-10H,7-8H2,1-5H3/b11-6+
InchI Key
GSWRSQKYPYOMBE-IZZDOVSWSA-N
SMILES
CC(COC(=O)/C=C(/C(=O)OCC(C)C)\C)C
Canonical SMILES
CC(C)COC(=O)C=C(C)C(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C(\C)/C(=O)OCC(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.3311
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
39 38 0 0 0 0 0 0 0 0999 V2000
5.8898 -0.3971 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 -0.4911 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8464 0.9016 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 0.8709 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 0.1938 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 -0.4863 -1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 0.2496 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 0.9448 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 0.9903 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 1.6649 0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 0.3266 -0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9828 0.1921 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8313 -0.4942 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8821 0.0958 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5891 -1.9985 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 1.7186 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 -1.0313 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1757 -0.1019 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2670 0.3257 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 -1.3811 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 -1.1675 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 1.5602 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 1.3676 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 -0.3002 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4944 1.2074 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 -0.2742 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8986 -0.4148 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0610 1.1869 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8202 -0.2725 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 -0.1851 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2054 -2.5382 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 -2.2089 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8507 -2.4261 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9390 2.5217 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 2.2294 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9182 1.0699 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 -0.5925 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 -0.7271 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 -2.1292 1.4064 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
13 14 1 0
13 15 1 0
8 16 1 0
2 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
3 22 1 0
3 23 1 0
7 24 1 0
12 25 1 0
12 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
16 34 1 0
16 35 1 0
16 36 1 0
17 37 1 0
17 38 1 0
17 39 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers