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
-3.3028 3.3087 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 2.3834 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 0.9276 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 0.6222 0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -0.2605 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 -0.8068 2.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 -0.4848 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 -1.3257 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -1.5063 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 -2.2847 0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3345 -0.8574 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5520 -1.0444 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -1.6199 -2.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 -0.7903 -3.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 0.2403 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 -2.0555 2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 0.5858 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 3.3157 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 3.1438 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 4.3457 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 2.5312 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 2.6858 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 0.3359 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 0.0344 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 -1.7740 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 -1.7254 -3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 -2.6664 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 0.0647 -3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 -1.4433 -4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 -0.3839 -4.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 0.2968 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 0.2657 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 1.1393 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 -2.6847 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -1.3589 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4370 -2.7061 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 -0.3662 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 0.5434 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 1.3748 0.2946 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