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
-4.3793 0.6735 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 0.5246 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 0.1318 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 -0.0283 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 0.7085 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 1.5187 -1.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 0.5039 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9653 -0.3669 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 -0.5775 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 -1.4052 2.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3981 0.1323 0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 -0.0664 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 -1.1941 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6139 0.0446 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 1.7225 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0989 0.3431 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 -0.2848 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 1.4591 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 0.8888 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 1.0771 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 -0.9456 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3081 -0.4967 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 -0.7251 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1898 0.9170 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 -1.7017 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 -1.0435 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -1.8096 -0.1091 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