Monomers
Itaconic acid diamylester
Identifiers
IUPAC name
dipentyl 2-methylidenebutanedioate
InchI
InChI=1S/C15H26O4/c1-4-6-8-10-18-14(16)12-13(3)15(17)19-11-9-7-5-2/h3-12H2,1-2H3
InchI Key
NJCKCUVRQPTKTF-UHFFFAOYSA-N
SMILES
CCCCCOC(=O)CC(=C)C(=O)OCCCCC
Canonical SMILES
CCCCCOC(=O)CC(=C)C(=O)OCCCCC
Isomeric SMILES
CCCCCOC(=O)CC(=C)C(=O)OCCCCC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C15H26O4
Heavy Atom Count
19
Molecular Weight
270.369
Exact Molecular Weight
270.1831
Valence Electrons
110
Radical Electrons
0
tPSA
52.6
MolLogP
3.3995
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
45 44 0 0 0 0 0 0 0 0999 V2000
5.0501 2.7206 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 1.2480 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4092 0.5113 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5839 -0.9437 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 -1.7841 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4709 -1.6868 -0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 -0.7386 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 0.2993 -1.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 -0.7643 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -1.8527 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -2.8161 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -1.8718 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 -2.7596 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6120 -0.8724 -0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 -0.7243 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -0.5557 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 0.6654 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3170 1.9225 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8131 2.0684 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9469 2.8703 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 3.3541 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2923 2.9158 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3356 0.9503 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 0.9041 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3832 0.7923 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6038 0.9782 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6945 -1.2069 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2947 -1.2084 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 -1.6125 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -2.8819 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 -0.7083 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 0.2529 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -3.0121 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 -3.5711 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 -1.6063 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 0.1700 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7060 -0.4850 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3406 -1.4482 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 0.5802 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 0.7848 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 1.9347 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9627 2.7994 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0465 3.1430 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2130 1.6106 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2714 1.6345 1.0998 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 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 3
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
1 20 1 0
1 21 1 0
1 22 1 0
2 23 1 0
2 24 1 0
3 25 1 0
3 26 1 0
4 27 1 0
4 28 1 0
5 29 1 0
5 30 1 0
9 31 1 0
9 32 1 0
11 33 1 0
11 34 1 0
15 35 1 0
15 36 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
18 41 1 0
18 42 1 0
19 43 1 0
19 44 1 0
19 45 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers