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
3.3369 -1.4369 2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 -0.1139 2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 0.3860 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 0.5374 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 1.7431 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 2.7562 0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6532 2.0027 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 1.0201 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 1.2627 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 2.4153 -0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 0.2789 -0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 0.4855 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 -0.1892 -2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 -1.6515 -2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8822 0.1910 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 -0.3550 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -0.5091 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 -1.5659 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -2.2304 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -1.5766 3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 0.6274 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 -0.1324 2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4348 1.3772 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 3.0190 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9498 1.5832 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 0.2836 -3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 0.0471 -2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 -1.9463 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 -2.1193 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 -2.2083 -2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8819 0.1834 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -0.7506 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8864 1.0264 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -1.0707 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 -0.7226 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 -0.4379 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 -1.2969 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4830 -1.0111 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 0.0983 -0.6826 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