Monomers
Methyl tiglate
Identifiers
IUPAC name
methyl (E)-2-methylbut-2-enoate
InchI
InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+
InchI Key
YYJWBYNQJLBIGS-SNAWJCMRSA-N
SMILES
COC(=O)/C(=C/C)/C
Canonical SMILES
CC=C(C)C(=O)OC
Isomeric SMILES
C/C=C(\C)/C(=O)OC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H10O2
Heavy Atom Count
8
Molecular Weight
114.144
Exact Molecular Weight
114.0681
Valence Electrons
46
Radical Electrons
0
tPSA
26.3
MolLogP
1.1256
H Bond Acceptors
2
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
18 17 0 0 0 0 0 0 0 0999 V2000
3.1218 1.1631 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 0.5471 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 0.4790 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 0.9740 1.6509 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -0.1427 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -0.1780 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7195 -0.8046 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -0.7423 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7195 2.0069 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 1.5545 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 0.5126 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4871 0.2617 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 -0.4191 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 -1.9145 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -0.5901 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 0.0253 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -1.5687 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5832 -1.1641 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
5 8 1 0
1 9 1 0
1 10 1 0
1 11 1 0
6 12 1 0
7 13 1 0
7 14 1 0
7 15 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers