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
-6.2056 0.3841 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6831 0.4768 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 0.1678 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 0.1869 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7147 -0.6299 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0941 -1.5845 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -0.4339 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 -1.2197 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 -1.0022 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 -1.7829 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 0.0261 -1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 0.3076 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 0.5893 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 1.7924 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 1.0446 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -2.3609 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 -0.2692 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7530 0.8819 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4725 0.8870 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5339 -0.6635 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 1.5775 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 -0.8331 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 0.8747 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 0.3955 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -0.4504 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 1.2546 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 -0.2883 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 2.6286 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 2.1346 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 1.6588 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8657 1.6804 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6385 0.1762 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5869 1.6511 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1244 -2.9239 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 -1.9946 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3871 -3.1091 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 0.0232 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2666 0.1055 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 -1.3594 1.4812 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