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
6.0381 0.4496 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 0.7127 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 -0.4172 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -0.1536 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 -0.9307 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -1.9618 1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 -0.5848 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 0.4910 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 0.7949 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 1.7978 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -0.0482 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0110 0.1321 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7161 -1.0051 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1989 -0.8393 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 0.2529 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6449 1.4096 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 -0.6302 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 -0.6198 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4644 0.8143 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 1.0114 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 0.8499 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 1.6490 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 -1.3448 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -1.2252 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 1.0541 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 -1.0463 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -1.9884 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6963 -1.2164 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4946 0.2018 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6102 -1.4573 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 -0.4501 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2522 1.2778 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 0.1376 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 0.8339 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0522 2.2079 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 1.8911 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -1.5893 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 0.2425 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 -0.7033 -1.3821 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