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
-5.9723 0.7284 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5730 0.7128 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 0.0597 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 -0.0119 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 0.6247 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 1.2831 2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 0.5475 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -0.1269 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8617 -0.1691 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 -0.8120 -1.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 0.4943 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2107 0.4394 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1178 -0.2057 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 -1.6209 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 1.8019 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5257 -0.8623 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 -1.2754 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3969 1.7599 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9691 0.4136 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6659 0.0825 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 1.7631 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 0.1450 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 0.6925 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 1.0848 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -0.1867 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 0.3335 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1320 -0.2560 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 -2.0253 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -2.2409 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -1.6167 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8405 1.8609 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 2.6264 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 1.9586 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 -1.6404 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -1.3575 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2872 -0.1810 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 -1.2236 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 -1.9965 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 -1.6040 0.3765 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