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
6.2256 -0.2227 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 -0.5776 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1244 -1.2674 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7238 -0.1496 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 0.5059 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 -0.4403 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 -0.0013 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 -0.4395 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 -0.0169 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 -0.3667 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -1.1977 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9211 0.0300 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2853 -0.5104 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 -0.2013 -2.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3379 0.6698 -2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9890 1.1926 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 0.8887 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 1.5322 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4459 2.3258 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 1.3661 1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0514 -0.2398 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 0.7333 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0272 -0.9873 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0881 -1.5938 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -1.5369 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 1.0882 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 -0.4147 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1242 -1.5637 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -0.1200 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 -1.1849 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 -0.5980 -3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2827 0.9199 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6602 1.8776 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 1.2953 2.8163 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