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
-5.5265 1.5197 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0602 1.2598 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7340 -0.0264 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 -0.3492 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 -1.5122 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 -2.2567 1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5189 -1.8080 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -1.0205 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 -1.3765 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -2.4309 0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 -0.5468 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -0.8271 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 0.2988 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 1.6378 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 -0.9328 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 0.2346 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1732 0.0138 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0252 1.3304 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0214 0.8908 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7615 2.5737 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 1.0839 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 2.1235 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -0.8290 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1863 -2.7423 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2402 -1.7915 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 0.0531 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4094 0.3333 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 2.2947 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 2.1517 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5862 1.6417 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1600 -0.1125 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7350 -0.9324 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 -1.8789 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 0.9580 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 0.8010 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 0.0971 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8595 -0.8185 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 -0.0744 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 0.9693 -1.8123 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