Monomers
(E)-2-Methyl-2-butenedioic acid dibutyl ester
Identifiers
IUPAC name
dibutyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h10H,4-9H2,1-3H3/b11-10+
InchI Key
CBTPGSGIWLRAKH-ZHACJKMWSA-N
SMILES
CCCCOC(=O)/C=C(/C(=O)OCCCC)\C
Canonical SMILES
CCCCOC(=O)C=C(C)C(=O)OCCCC
Isomeric SMILES
CCCCOC(=O)/C=C(\C)/C(=O)OCCCC
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
2.6193
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
-5.0886 -0.6993 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2765 -1.6589 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6190 -1.3400 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 0.0861 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 0.3286 -0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4073 1.6101 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 2.4814 -1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 1.9862 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 1.0787 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 1.5204 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 2.6982 -0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 0.6145 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 1.0067 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -0.2243 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8152 0.1550 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5808 -1.0737 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 -0.3302 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9843 -0.3414 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 -1.2458 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4654 0.1295 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 -1.5955 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -2.7201 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7317 -1.4482 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -2.0284 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5622 0.3632 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 0.7842 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7478 3.0182 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 1.7268 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 1.4425 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 -1.0430 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 -0.5201 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 0.9148 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 0.4943 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4919 -0.7235 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8538 -1.6277 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 -1.6958 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 -0.3963 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 -0.8662 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 -0.8610 0.0254 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 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
9 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
2 22 1 0
3 23 1 0
3 24 1 0
4 25 1 0
4 26 1 0
8 27 1 0
13 28 1 0
13 29 1 0
14 30 1 0
14 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