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
5.8452 -1.2583 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 -1.0324 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 -1.0736 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 -0.8617 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 0.2428 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 1.1009 -1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 0.4049 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 1.4459 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 1.5559 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 2.5153 -1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 0.5436 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 0.5249 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 0.5570 1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4055 0.5382 2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4901 -0.7249 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 2.5362 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 -2.3284 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9725 -1.9821 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -0.2836 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 -1.7069 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 -1.7860 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -0.0230 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -0.2139 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -0.3571 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 1.4333 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 1.5076 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3656 -0.2717 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4484 0.5034 3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8670 1.4712 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 -0.3605 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 -1.5792 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 -0.8995 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5910 -0.5875 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 2.9910 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 2.1371 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6030 3.3305 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -2.7209 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -3.1199 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 -2.1685 -2.0763 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