Monomers
CID 14615303
Identifiers
IUPAC name
4-O-butan-2-yl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-7(2)13-9(11)6-5-8(10)12-3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
CUTKIAHYYRJIBZ-AATRIKPKSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0573
H Bond Acceptors
4
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
27 26 0 0 0 0 0 0 0 0999 V2000
-4.3517 0.7419 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8491 0.8128 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 -0.4865 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 -0.2630 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 -0.4160 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4897 -0.7597 -2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 -0.1804 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 0.1773 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4738 0.4062 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 0.7506 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.2564 -1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7180 0.4770 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 -1.6193 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 0.4142 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7197 1.7935 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7421 0.1666 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 1.0372 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 1.6100 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4104 -0.7786 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -0.3094 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4411 0.3122 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 1.4385 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1091 0.4003 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2038 -0.3197 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 -1.4966 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 -1.5807 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3442 -2.5848 0.1420 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 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
3 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
3 19 1 0
7 20 1 0
8 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers