Monomers
2,3-Bis(diethoxyphosphinyl)-1,3-butadiene
Identifiers
IUPAC name
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
InchI
InChI=1S/C12H24O6P2/c1-7-15-19(13,16-8-2)11(5)12(6)20(14,17-9-3)18-10-4/h5-10H2,1-4H3
InchI Key
OOUVWKWFPOODNY-UHFFFAOYSA-N
SMILES
CCOP(=O)(C(=C)C(=C)P(=O)(OCC)OCC)OCC
Canonical SMILES
CCOP(=O)(C(=C)C(=C)P(=O)(OCC)OCC)OCC
Isomeric SMILES
CCOP(=O)(C(=C)C(=C)P(=O)(OCC)OCC)OCC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H24O6P2
Heavy Atom Count
20
Molecular Weight
326.266
Exact Molecular Weight
326.1048
Valence Electrons
118
Radical Electrons
0
tPSA
71.06
MolLogP
4.546
H Bond Acceptors
6
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
44 43 0 0 0 0 0 0 0 0999 V2000
-3.8882 -2.3211 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -2.3710 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 -1.4239 -0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 -0.4456 0.7701 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.5510 -1.2169 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 0.3499 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 0.5158 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 0.3739 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 0.3009 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 0.2871 -0.0965 P 0 0 0 0 0 5 0 0 0 0 0 0
2.4398 -1.2381 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2545 0.5139 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2626 -0.4378 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4630 -0.4638 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 1.1133 -1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 0.5196 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 0.9518 -3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 0.7759 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8846 1.5143 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 2.4047 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6739 -1.4958 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4761 -3.2178 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 -1.9264 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 -3.3796 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6040 -2.2992 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 0.1951 3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 1.0121 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 0.2400 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 0.2484 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -1.4225 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 -0.0736 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 0.4548 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 -0.9544 3.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 -1.2974 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 0.8659 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8495 -0.5637 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 0.0085 -4.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2260 1.3829 -3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 1.6537 -3.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 2.2824 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 0.9729 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 2.8678 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 3.0814 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 1.6616 -0.4638 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 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 2 3
8 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
10 15 1 0
15 16 1 0
16 17 1 0
4 18 1 0
18 19 1 0
19 20 1 0
1 21 1 0
1 22 1 0
1 23 1 0
2 24 1 0
2 25 1 0
7 26 1 0
7 27 1 0
9 28 1 0
9 29 1 0
13 30 1 0
13 31 1 0
14 32 1 0
14 33 1 0
14 34 1 0
16 35 1 0
16 36 1 0
17 37 1 0
17 38 1 0
17 39 1 0
19 40 1 0
19 41 1 0
20 42 1 0
20 43 1 0
20 44 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers