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
5.7608 -1.4467 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 -1.3505 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -0.0543 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 0.0892 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 0.1530 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.0738 -2.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 0.3001 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 0.3884 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 0.5322 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 0.6149 1.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 0.5896 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2294 0.7295 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -0.4623 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6162 -1.7299 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6486 1.9990 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 0.3353 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 1.1319 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 -0.4976 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2839 -1.7886 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0086 -2.2082 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 -2.1725 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 -1.3779 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -0.1058 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 0.3374 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 0.7830 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7592 -0.6042 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0622 -0.2472 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6767 -2.1669 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -2.4869 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4962 -1.4713 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 2.1858 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0384 2.8255 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 1.9217 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -0.6414 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 0.4332 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 1.1480 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4085 1.3695 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5891 0.8843 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7506 1.9869 0.5891 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