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
4.3701 -0.2194 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -1.0857 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 -0.5873 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 -0.6271 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 0.4632 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 1.5967 0.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 0.3525 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 1.3807 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 1.1896 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 2.1193 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 -0.1032 0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 -0.3004 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 -0.8978 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5278 -1.1161 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2542 -1.3029 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0522 2.7771 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 -1.3368 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 -0.7105 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 0.8075 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 -0.2004 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6056 -2.1496 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 -0.9198 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3270 0.4817 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -0.6354 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3301 0.6628 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 -1.8926 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 -0.2927 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9458 -1.4295 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6771 -1.9752 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0150 -0.2046 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 -2.3553 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 -1.3255 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 -1.1112 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 3.4951 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6220 2.8492 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6560 3.0895 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6369 -1.0971 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -0.9453 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4561 -2.4193 1.7493 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