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
-5.3393 1.8302 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 0.3687 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 0.0281 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 0.5650 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -0.2958 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -1.5121 -0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 0.2886 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 -0.4812 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 0.1223 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7906 1.3764 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 -0.6237 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 -0.1015 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 -0.4065 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3700 0.1645 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 -0.5224 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 -1.9478 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1012 0.5667 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 2.0044 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 2.4453 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 2.2235 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 -0.1412 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2477 -0.0465 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3870 -1.0888 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 1.3810 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 1.0156 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 0.1394 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 -1.4577 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3768 1.2510 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7920 -0.2618 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0147 -0.2011 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 -1.5011 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5405 0.2219 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 -0.4328 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 -2.3998 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 -2.2799 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 -2.4165 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6845 1.4700 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 0.8851 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 -0.2295 -2.3005 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