Monomers
CID 92015609
Identifiers
IUPAC name
dibutan-2-yl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h8,10-11H,6-7H2,1-5H3/b9-8-
InchI Key
NGFDARIFSMXECL-HJWRWDBZSA-N
SMILES
CCC(OC(=O)/C=C(\C(=O)OC(CC)C)/C)C
Canonical SMILES
CCC(C)OC(=O)C=C(C)C(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C(/C)\C(=O)OC(C)CC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.6161
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
39 38 0 0 0 0 0 0 0 0999 V2000
4.7224 0.5644 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 0.5993 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 -0.4598 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -0.3117 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -0.1448 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -0.1396 2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 0.0065 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 0.1589 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 0.3094 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 0.4556 2.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 0.2959 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 0.4485 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2328 -0.7662 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7035 -0.7229 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 1.7182 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 0.1809 3.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -1.8489 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0461 1.5332 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 0.4074 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3421 -0.2406 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 1.5818 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9511 0.5113 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3410 -0.4374 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.0094 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 0.5586 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 -0.7543 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9594 -1.6597 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1289 0.1873 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2330 -1.6267 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 -0.6643 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 2.6013 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9186 1.6773 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1571 1.8268 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 0.3389 3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -0.7672 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 1.0750 3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6011 -2.5189 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4096 -2.1856 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4503 -1.7785 -1.4019 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
12 13 1 0
13 14 1 0
12 15 1 0
8 16 1 0
3 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
2 22 1 0
3 23 1 0
7 24 1 0
12 25 1 0
13 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
15 31 1 0
15 32 1 0
15 33 1 0
16 34 1 0
16 35 1 0
16 36 1 0
17 37 1 0
17 38 1 0
17 39 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers