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
4.0539 0.3250 -2.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7122 0.4799 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0756 -0.4723 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -0.1707 0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -1.0901 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -2.2144 -0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 -0.6945 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0617 0.4995 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4755 0.8121 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 1.9322 0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 -0.1381 0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 0.0399 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 -0.8961 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9673 -0.6014 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3857 -0.0554 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 1.5597 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -0.3365 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 0.7419 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 0.8905 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.7318 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 1.5308 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7940 0.2769 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 -1.5171 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 -1.4251 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9884 1.0759 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1199 -0.6770 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3499 -1.9605 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3338 -0.2378 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5636 -1.5284 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 0.1198 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1641 0.7305 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 0.1849 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7804 -1.0500 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 2.4880 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 1.8481 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 1.2365 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 -1.1008 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8756 -0.5719 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 0.6980 1.7161 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