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
-5.4335 0.7024 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 -0.1357 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 0.4604 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -0.3190 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 -0.3226 -1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 0.8405 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 1.9079 -1.4419 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 0.8519 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -0.2469 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6226 -0.1145 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 1.0217 -0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 -1.2091 -0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -1.1945 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1896 -0.4317 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6679 -0.3909 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4618 0.2353 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -1.5578 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 0.4163 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 0.4527 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2343 1.7709 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9971 -1.1635 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -0.0858 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9652 0.2577 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7182 1.5404 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 0.1089 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -1.3789 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 1.8458 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 -2.2573 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 -0.6670 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 0.5619 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 -0.9641 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 0.2079 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0442 -1.4014 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2941 -0.4718 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0094 1.1418 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 0.5298 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 -1.7208 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -2.4006 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2753 -1.6625 -0.0397 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