Monomers
bis(2-methylpropyl) (Z)-2-methylbut-2-enedioate
Identifiers
IUPAC name
bis(2-methylpropyl) (Z)-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-WDZFZDKYSA-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
6.0789 0.7214 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 0.2547 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7121 1.4627 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 0.9415 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 1.7541 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 2.9965 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0659 1.2191 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 -0.0644 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 -0.5269 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 -1.7591 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7084 0.3872 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 -0.0132 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 -0.8261 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4979 -0.0579 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9844 -1.2542 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7982 -1.0495 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 -0.6084 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 1.6145 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7353 -0.1415 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1973 0.9492 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 -0.3319 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 2.0536 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0544 2.0534 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 1.9134 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 -0.5714 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 0.9228 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 -1.7690 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 -0.4207 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 -0.3228 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 1.0139 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7225 -0.5291 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1331 -1.3529 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2014 -2.2315 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 -2.0786 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 -0.9308 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -0.9541 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1279 -1.6782 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 -0.2591 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0291 -0.5267 -2.1494 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