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
3.9042 -0.3884 -2.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 -0.5039 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0336 0.7214 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 0.7958 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 1.7568 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 2.6790 -1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 1.7425 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 0.7781 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 0.8085 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 1.7045 -0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3012 -0.1987 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -0.1973 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 -1.4910 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -1.6047 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 -0.1661 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -0.3077 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 0.8281 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -0.8393 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6097 -0.8819 -3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 0.6770 -2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 -1.3860 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 -0.6599 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 1.6103 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 2.5366 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 0.6550 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7044 -2.3342 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 -1.4553 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 -2.4692 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1779 -0.6564 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 -1.8126 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -0.7697 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1099 -0.6557 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0903 0.8581 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 0.0295 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1884 -1.0123 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -0.9135 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6831 0.4061 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 1.8868 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 0.2299 1.9226 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