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
-4.6341 0.0617 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3349 0.3152 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 -0.2121 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 0.4741 0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -0.2483 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 -1.4806 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 0.3666 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.3104 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 0.3929 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 1.6559 0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 -0.2942 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 0.4358 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 -0.0104 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 0.8007 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 0.1588 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -1.7816 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1429 0.1117 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 0.0935 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9158 0.8683 -2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9687 -0.9226 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4363 1.4144 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3498 -0.1037 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 -1.3048 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 1.4638 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 1.4930 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 0.2763 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 -1.0846 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9265 1.7946 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4016 0.9740 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8443 0.1997 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 -0.3206 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6019 -0.5139 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0359 1.1363 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 -2.0806 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -2.1394 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -2.2326 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 0.0087 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 -0.5858 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8652 1.1303 2.1492 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