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
-4.5087 -0.9025 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0042 0.2547 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8268 1.1611 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 0.3889 0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 0.2251 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 0.8095 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 -0.5739 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 -0.8467 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -0.4462 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 0.2689 -0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -0.8537 -0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -0.4543 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 0.3598 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 1.5745 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 -1.6912 -1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -1.7394 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 2.3147 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4847 -1.1486 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4044 -0.5755 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 -1.7516 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8374 0.8021 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3753 -0.0915 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 1.5899 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 -1.0047 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 0.1872 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2941 -0.2806 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4340 0.6833 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 1.6370 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 1.5404 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 2.5309 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7839 -1.4235 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6413 -2.2943 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 -2.2053 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -2.5719 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 -2.0975 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3941 -1.1608 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7893 3.2553 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 2.5184 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 2.0122 2.1235 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