Monomers
sec-Butyl fumarate
Identifiers
IUPAC name
(E)-4-butan-2-yloxy-4-oxobut-2-enoic acid
InchI
InChI=1S/C8H12O4/c1-3-6(2)12-8(11)5-4-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b5-4+
InchI Key
GTVVADNAPPKOSH-SNAWJCMRSA-N
SMILES
CC(OC(=O)/C=C/C(=O)O)CC
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)O
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
63.6
MolLogP
0.9689
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-2.3086 -0.7469 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 0.2347 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 -0.5062 0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 -0.4519 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 0.2839 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 -1.2379 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 -1.3586 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 -0.7236 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 0.0609 -1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4667 -0.9891 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 1.1589 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 1.9019 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0072 -1.8110 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -0.6259 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 -0.6804 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 0.8228 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 -1.8388 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 -2.0326 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0779 -0.3438 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4881 0.5998 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3182 1.9427 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 2.7758 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 1.2685 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 2.2968 -1.1457 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
2 11 1 0
11 12 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 16 1 0
6 17 1 0
7 18 1 0
10 19 1 0
11 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers