Monomers
Citraconic acid di-n-butyl ester
Identifiers
IUPAC name
dibutyl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h10H,4-9H2,1-3H3/b11-10-
InchI Key
CBTPGSGIWLRAKH-KHPPLWFESA-N
SMILES
CCCCOC(=O)/C=C(\C(=O)OCCCC)/C
Canonical SMILES
CCCCOC(=O)C=C(C)C(=O)OCCCC
Isomeric SMILES
CCCCOC(=O)/C=C(/C)\C(=O)OCCCC
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
2.6193
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
6.4429 1.2767 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 -0.0017 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5314 -0.1825 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9654 -0.2429 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5728 -0.4063 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8675 -1.4407 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 -2.3739 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -1.5228 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -0.5992 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 -0.7361 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3164 -1.7473 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6413 0.2119 0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 0.0574 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 0.0103 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 -0.1536 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7147 0.9893 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 0.6109 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2423 1.8167 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8298 1.0178 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 1.9756 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3372 0.0931 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5588 -0.8913 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 -1.1297 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 0.6898 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 -0.9994 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 0.7608 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 -2.3787 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5677 0.8382 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 -0.9004 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 0.9416 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 -0.8349 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5122 -0.2220 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3189 -1.0991 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6270 0.8707 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2403 1.9473 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7820 1.0555 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 0.2353 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 1.1634 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 1.3000 1.4681 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 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
9 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
3 24 1 0
4 25 1 0
4 26 1 0
8 27 1 0
13 28 1 0
13 29 1 0
14 30 1 0
14 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