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
-4.0882 -0.7287 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -0.4694 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0758 -0.5018 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7082 -0.2652 0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1680 -1.2493 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3128 -2.3442 0.9886 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -1.0245 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 0.1369 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 0.4275 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -0.4620 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 1.6291 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 1.8701 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 0.4596 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 0.2470 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -1.2518 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3604 -1.3603 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 0.4974 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1223 -1.3023 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2831 -1.5258 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 -1.7974 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 0.9229 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 2.9653 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8532 1.7480 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9081 1.2383 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -0.0221 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 1.4192 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 0.7436 0.5326 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