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
-5.5633 -2.1449 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0778 -1.9659 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7030 -0.4984 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 -0.3203 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 0.2145 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 0.5333 1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 0.4277 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 0.9376 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 1.1170 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 1.6043 1.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 0.7663 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0854 0.9475 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 -0.4245 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 -1.1849 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 1.8642 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 1.3308 2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4661 0.2655 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1477 -1.2448 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7176 -2.4150 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9300 -2.9963 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 -2.6065 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8782 -2.2651 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0370 -0.1635 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3507 0.1424 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 1.3967 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8084 -0.3459 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -0.9510 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3291 -1.4907 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 -2.0853 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 -0.5512 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5359 1.8088 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 1.5882 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 2.9057 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 2.1634 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 0.4905 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 1.8031 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0722 -0.4148 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 0.7709 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1521 0.9904 -1.1836 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