Monomers
2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic Acid
Identifiers
IUPAC name
2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
InchI
InChI=1S/C14H14O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-6H,1,7-8H2,2H3,(H,15,16)
InchI Key
FIQBJLHOPOSODG-UHFFFAOYSA-N
SMILES
CC(=C)C(=O)OCCOC(=O)c1ccccc1C(=O)O
Canonical SMILES
CC(=C)C(=O)OCCOC(=O)C1=CC=CC=C1C(=O)O
Isomeric SMILES
CC(=C)C(=O)OCCOC(=O)C1=CC=CC=C1C(=O)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C14H14O6
Heavy Atom Count
20
Molecular Weight
278.26
Exact Molecular Weight
278.079
Valence Electrons
106
Radical Electrons
0
tPSA
89.9
MolLogP
1.6609
H Bond Acceptors
5
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
34 34 0 0 0 0 0 0 0 0999 V2000
6.4414 -0.1750 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1088 0.0119 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 0.1943 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 -0.0093 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 -0.1804 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 0.1657 0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 0.1667 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 0.3909 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 0.4208 0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 -0.5544 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -1.6221 -0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 -0.6191 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 -1.7911 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5639 -1.9563 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4320 -0.8973 -1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 0.2538 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 0.4256 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 1.7027 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 2.0418 0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 2.6924 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1410 0.5589 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7702 -1.1983 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3287 0.0687 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9427 0.2092 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 0.3296 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 1.0197 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 -0.7691 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 1.3441 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 -0.4088 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -2.6399 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 -2.8871 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4195 -1.0280 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7669 1.0672 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 3.6721 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
17 12 1 0
1 21 1 0
1 22 1 0
1 23 1 0
3 24 1 0
3 25 1 0
7 26 1 0
7 27 1 0
8 28 1 0
8 29 1 0
13 30 1 0
14 31 1 0
15 32 1 0
16 33 1 0
20 34 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers