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
-3.0418 -0.7602 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 0.3238 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 0.4179 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 0.6983 0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1838 -0.1335 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 -1.2462 1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1957 0.2297 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 -0.5767 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 -0.1472 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 0.9731 -0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 -0.9719 0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9436 -0.5817 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 1.3413 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 -1.1713 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 -1.6052 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 -0.4496 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 1.2921 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 0.0127 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 -0.6118 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 1.1997 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -1.5241 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5072 -1.4809 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4380 0.0372 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 0.0379 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 0.8887 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 2.3622 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 1.4455 2.5348 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