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
4.6988 -1.5775 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 -0.3681 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 -0.7853 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 0.4135 -0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0188 0.6764 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -0.2284 0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 1.9205 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 2.4228 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 1.8297 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 2.4475 -0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 0.6185 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 0.0240 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 -1.2651 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 -1.8897 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 -0.2646 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 3.7894 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 -1.5352 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 -2.5152 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8827 -1.4502 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 -1.7081 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 0.1525 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 0.3472 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 -1.4441 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 2.5757 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 0.7361 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 -1.0019 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 -1.9441 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4470 -1.7895 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8227 -1.4746 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4191 -2.9825 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 0.1641 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6849 0.2083 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8298 -1.3487 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 4.3233 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 4.3705 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 3.6675 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 -0.8233 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 -2.0992 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -2.1926 -1.8894 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