Monomers
CID 92015609
Identifiers
IUPAC name
dibutan-2-yl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h8,10-11H,6-7H2,1-5H3/b9-8-
InchI Key
NGFDARIFSMXECL-HJWRWDBZSA-N
SMILES
CCC(OC(=O)/C=C(\C(=O)OC(CC)C)/C)C
Canonical SMILES
CCC(C)OC(=O)C=C(C)C(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C(/C)\C(=O)OC(C)CC
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
2.6161
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
-6.3907 -0.2518 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 -0.5422 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 0.5273 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 0.3632 -0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 0.1808 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 0.1735 1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 0.0202 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6443 -0.1540 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -0.3177 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 -0.2927 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 -0.5030 -0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -0.6553 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1240 0.5601 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5095 0.5925 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 -1.9405 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7290 -0.1866 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 1.8668 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8353 -1.2483 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1138 0.3588 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0923 0.1918 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7659 -1.5508 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 -0.3988 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 0.4850 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 0.0453 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -0.5991 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9790 0.6109 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4814 1.4485 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 1.0645 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7363 -0.3955 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 1.2830 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -1.8475 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 -2.2075 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -2.7330 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 0.8099 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -1.0300 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 -0.3376 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 2.7020 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5378 2.0315 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2864 1.8765 -1.0364 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
12 15 1 0
8 16 1 0
3 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
7 24 1 0
12 25 1 0
13 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