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
-4.4510 -0.7006 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -0.8331 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 0.4137 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 0.1482 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 0.2139 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 0.5116 1.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3528 -0.0437 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 0.0278 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -0.2395 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 -0.5347 -1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 -0.1767 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 -0.4387 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 1.6206 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 -1.7052 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 0.0611 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2519 -0.4540 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 -1.6505 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 -1.1229 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 0.6494 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 -0.2958 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 0.2793 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8377 0.4286 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9645 -0.5757 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6683 -1.3770 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6711 1.3764 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 2.0302 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 2.3876 -0.3141 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