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
-3.0171 1.9880 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 0.7939 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 -0.3817 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -0.4532 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 0.5936 -0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7605 -1.6517 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -1.9693 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6220 -1.1503 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -1.6040 0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 0.1428 0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8995 0.8829 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 2.2357 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 -3.3488 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8592 2.7021 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 2.4970 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 1.6021 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 0.6179 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 0.9777 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 -2.4593 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2955 0.9843 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5926 0.3092 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 2.2205 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 2.4084 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 3.0017 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -3.9965 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 -3.7518 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 -3.1912 2.1726 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