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
2.7241 0.6423 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3332 0.5740 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 -0.5548 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -1.5456 0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -0.6482 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 0.3612 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 1.6632 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 -1.9032 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 1.6622 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 0.2753 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 -0.0483 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 0.2262 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 1.5209 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 2.2047 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 2.2874 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 -1.7115 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 -2.4300 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -2.5758 -0.4476 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