Monomers
Diethyl citraconate
Identifiers
IUPAC name
diethyl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6-
InchI Key
YPTLFOZCUOHVFO-SREVYHEPSA-N
SMILES
CCOC(=O)/C=C(\C(=O)OCC)/C
Canonical SMILES
CCOC(=O)C=C(C)C(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C(/C)\C(=O)OCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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
27 26 0 0 0 0 0 0 0 0999 V2000
-4.4935 -0.4879 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9633 -0.0395 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 0.1266 -0.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 -0.9164 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -2.0261 0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 -0.8154 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 0.2949 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 0.3641 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4672 1.4375 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 -0.7310 -0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0518 -0.6796 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 0.2979 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 1.5111 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 0.0691 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5530 -0.2010 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 -1.5736 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4337 0.9293 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2401 -0.7640 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 -1.6954 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 -1.6930 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -0.4163 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 1.3148 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 -0.0163 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 0.2129 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0519 1.8297 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 2.3735 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8993 1.2944 -1.6811 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 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
7 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
6 19 1 0
11 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers