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
4.4604 1.8850 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8604 0.4456 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -0.5030 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 -0.4892 0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -0.1631 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 0.1394 2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 -0.1548 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2078 -0.4614 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 -0.4464 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -0.7523 -1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5399 -0.1160 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 -0.0987 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 1.3163 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9022 1.4729 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 -1.0540 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 -0.8287 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 -1.8863 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 2.5687 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8577 2.2465 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9357 1.9502 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 0.1511 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9318 0.3658 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 -0.2070 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 0.1155 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 -0.3846 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 1.5789 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 1.9663 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0897 2.5861 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2960 1.0663 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4370 1.1205 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3163 -0.9383 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 -2.0987 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7311 -0.7921 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 -0.0027 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 -1.7599 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -1.0660 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 -2.0288 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5421 -2.0804 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -2.6628 0.1519 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