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
-4.1415 1.5878 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 1.8888 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 0.8389 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 0.8086 -0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7714 -0.3704 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4705 -1.3887 0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 -0.3656 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -1.4518 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -1.4484 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -2.4883 1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 -0.3183 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 -0.2982 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5378 0.1357 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2166 -0.8108 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 0.7234 1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -2.7029 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 1.2315 -2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7974 0.8104 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 1.3310 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3702 2.5222 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 2.8855 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4889 1.8739 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -0.1629 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 0.5376 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3077 -1.2702 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 1.1417 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 0.2634 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 -0.9622 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 -1.7720 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 -0.4075 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 0.6844 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 0.4648 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 1.7562 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 -3.4976 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -2.6232 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 -3.0940 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0882 0.3118 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 1.9081 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 1.7275 -2.2588 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