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
4.3577 0.8471 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7324 0.3358 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 1.1317 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 1.1694 0.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7963 0.1399 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 -1.0016 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 0.2778 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -0.7144 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 -0.4683 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 -1.4061 1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4714 0.7577 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 1.2051 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6282 0.6745 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 0.8976 -1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1423 -0.7198 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 -2.0742 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -1.1365 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 0.9603 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7468 0.1152 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 1.8498 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8391 0.6454 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 0.8059 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 2.1809 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 1.2663 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 2.3423 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 1.0929 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5884 1.3207 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2414 0.2118 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8981 0.6111 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 1.9313 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3309 -0.9782 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 -1.4708 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1670 -0.8318 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 -2.5376 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 -2.0257 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 -2.7203 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 -1.4921 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 -1.6438 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8028 -1.5491 0.7601 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