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
-3.5213 -0.9962 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 0.3923 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2643 0.4669 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 0.1433 -0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 0.9366 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 2.0257 -1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 0.4948 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 1.2243 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 0.7550 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 1.4622 0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 -0.4455 1.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 -0.8580 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 -0.5478 -2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0454 -0.8991 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -1.6493 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 -1.4299 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 1.0892 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 0.5873 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 1.4497 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -0.4526 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 2.1647 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9071 -1.2738 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7789 -0.0397 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 -1.6720 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -1.5302 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 -0.2582 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -0.6351 -2.7099 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