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
4.0921 1.6334 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 1.1069 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 -0.2340 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -0.1165 0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -0.7596 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 -1.4849 -0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -0.5984 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 -1.1923 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 -0.9869 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8775 -1.5413 -1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -0.1703 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 0.0159 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 1.4748 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 1.8480 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 -0.4840 1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 -2.0695 -1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 -0.8375 2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 0.8265 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 2.2787 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 2.2894 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 1.8289 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 0.9424 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1488 -0.9073 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 0.0467 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4993 -0.5624 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 2.1339 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3798 1.6689 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 2.9361 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 1.2014 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7218 1.6258 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 -0.8333 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2549 0.2228 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 -1.4030 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 -2.5197 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 -1.5247 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 -2.9525 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -1.9285 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 -0.4949 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -0.4788 2.9319 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