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
-2.9614 1.6297 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2277 0.3305 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 -0.7880 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -0.4872 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -0.5417 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 -0.8616 -1.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 -0.2283 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 0.1105 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 0.4310 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 0.7521 2.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 0.3806 -0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 0.6792 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 -2.0248 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 1.6962 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 2.4608 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 1.8537 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 0.3748 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 -0.0277 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -1.0428 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 -0.2595 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 0.1498 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6153 1.2165 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1076 -0.2262 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7562 1.3622 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -2.7614 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -1.7324 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 -2.4459 0.2778 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