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
-4.3718 1.1244 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9787 0.9389 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 0.0177 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 -0.2004 0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 0.1181 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0735 0.5930 -1.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 -0.0712 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 0.2451 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9353 0.0596 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8871 0.3557 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 -0.4705 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -0.6601 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 -1.3412 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 1.5677 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 1.7094 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 0.1309 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4624 1.9097 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 0.4428 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 0.4410 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 -0.4811 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3541 0.6560 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7388 -1.7510 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6624 -0.2540 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2278 -0.1666 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4090 -1.4505 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6133 -1.3084 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 -2.1551 -0.3679 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