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
5.9997 0.3934 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5385 0.0363 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 0.8932 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 0.5966 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5544 0.6930 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9422 1.0804 -1.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 0.3679 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 -0.0454 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 -0.3469 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 -0.7392 2.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -0.2190 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 -0.5310 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 -0.2877 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1754 -0.6214 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5717 1.1818 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 -0.2062 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4777 -1.4252 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1864 1.2990 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6686 -0.3895 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3069 0.6515 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 0.1620 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 0.8782 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9151 1.9500 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 0.4783 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0628 -1.6094 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 0.0905 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.8912 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 -1.7258 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 -0.1370 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4532 -0.3000 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5605 1.6105 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 1.7459 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 1.3224 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0152 -0.5675 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 0.7778 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 -0.9238 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 -1.8952 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3657 -1.9409 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 -1.4065 0.9627 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