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
-5.1598 -1.9961 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 -1.1173 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 0.1847 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -0.1272 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 0.3281 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 1.0103 -1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 0.0331 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 0.4522 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7439 0.1274 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -0.5696 1.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 0.5764 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 0.3092 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 -0.5183 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4096 -1.8190 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 1.5576 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 1.2694 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 1.0138 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1121 -1.6564 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 -2.9993 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 -2.1233 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5212 -0.8286 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 -1.6620 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 0.7967 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 -0.5765 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 -0.3082 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0209 -0.7502 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4620 -0.0264 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 -1.4954 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9478 -2.3736 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 -2.3692 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 1.2873 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1901 2.2308 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9240 2.1250 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 2.2202 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 1.4994 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6388 0.7080 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4508 0.5603 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6695 1.9905 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9717 1.1685 -1.1098 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