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
-6.0236 1.1161 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 0.4533 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 1.4019 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2831 0.8943 0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5419 0.4799 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 0.5375 -1.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 -0.0375 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 -0.1349 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 -0.6670 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 -0.7901 1.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -1.0724 -0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 -1.5899 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 -0.6436 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7934 0.6236 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1025 -1.3121 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 0.2910 1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.2121 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 1.8313 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7453 0.2805 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3072 1.6490 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 -0.3821 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 2.3539 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 1.8316 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -0.3635 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 -1.7836 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 -2.5807 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 -0.3565 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3471 1.4264 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 0.9442 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1935 0.3267 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8300 -0.9174 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 -1.1538 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -2.4167 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 1.3740 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 0.1597 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 -0.2819 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 -1.0619 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 -0.6544 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6218 0.4373 -2.0292 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