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
4.4004 0.6780 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6650 0.8021 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 -0.1695 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 -0.0055 1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 0.3774 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 0.5747 3.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 0.5459 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 0.3562 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9050 0.5414 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 0.8951 1.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 0.3425 -0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 0.5108 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 -0.7547 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4016 -1.8800 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 1.6275 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2878 -0.0581 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 -1.5930 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 1.6231 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 0.5520 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 -0.1450 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 1.8453 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7473 0.5677 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0844 0.0674 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3839 0.8525 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 0.8173 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 -0.6126 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 -1.0132 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 -1.6489 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7121 -2.8414 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 -1.9304 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4181 1.7177 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 1.3295 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 2.5700 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0812 0.6746 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -0.2345 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 -1.0378 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -1.9864 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -1.7449 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 -2.2126 1.7202 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