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
6.2814 0.0793 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 0.4820 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9562 -0.5875 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 -0.1104 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 -0.8713 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8926 -1.9934 1.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -0.3499 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -1.0369 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -0.4526 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 -1.0953 1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 0.7805 0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5393 1.3928 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5482 0.6186 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8636 1.4086 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 0.4544 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 -2.3788 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 0.6744 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3475 -1.0413 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7700 0.4158 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8066 0.5832 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 1.4458 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3000 -0.8820 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9775 -1.4991 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 0.6391 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 2.4587 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 1.4173 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7385 -0.3558 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 0.9652 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3600 1.2077 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6692 2.4712 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 -0.6262 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 0.8989 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7895 0.9647 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 -3.1006 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 -2.2909 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 -2.8273 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 1.7081 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 -0.0962 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 0.5290 -1.9435 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