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
-3.8079 -0.5217 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 0.6397 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 0.4540 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 -0.6918 -0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 -0.5808 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 0.5769 -0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 -1.7668 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4721 -1.7820 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 -0.6997 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 -1.0114 0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2172 0.6428 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 1.6188 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 0.4619 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 -1.4888 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 -0.5049 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 -0.4383 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3931 0.7151 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 1.5842 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 1.3545 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -2.7593 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 -2.8378 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0161 2.1691 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 2.3382 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 1.1452 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 1.4267 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 0.3362 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8821 -0.3801 -2.5523 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