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
-5.9832 -0.8537 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 -0.7446 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 0.6572 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5856 0.6448 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9611 1.4415 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 2.2280 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.3886 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 0.5771 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6984 0.5578 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1856 1.3297 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 -0.2633 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 -0.3161 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 0.0204 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2339 -0.0899 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -1.6775 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 -0.3225 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 1.0094 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2714 -1.9057 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4792 -0.1545 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2787 -0.6411 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9917 -1.4446 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -1.0460 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 1.3887 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0911 2.0644 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2143 0.4157 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 -0.6366 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 1.0638 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 0.4533 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5576 -1.1329 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8092 0.4628 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -2.4498 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3937 -1.6385 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -1.9297 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -0.9403 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 0.2478 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 -1.0748 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 2.0735 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 0.3554 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1812 0.8822 -2.1383 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