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
4.5527 0.6956 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 0.5947 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 -0.4848 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 -0.2732 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 0.8398 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 1.7172 1.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 1.0244 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 0.1381 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 0.3241 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 1.3683 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 -0.5502 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 -0.5847 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8732 -0.6574 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2522 -0.6988 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9588 0.4719 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 -1.1077 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2224 0.2246 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1078 -0.1563 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 0.6594 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 1.6270 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 1.5786 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 -0.5580 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1835 -1.4404 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 1.9083 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0266 -1.5210 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1983 0.2237 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8479 -1.6000 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0417 -0.3555 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2293 -0.0115 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4486 -1.7234 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9336 1.4320 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 0.4313 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 0.4125 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4467 -1.7313 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -0.8951 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 -1.6889 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5424 -0.3860 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8728 1.1263 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 -0.3733 1.1588 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