butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate

C46H98O19Si9 — CID 158669029

IUPACbutan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate
SMILESCC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OCCC[Si]12O[Si]3(CC)O[Si]4(CC)O[Si]5(CC)O[Si](CC)(O3)O[Si](CC)(O[Si](CC)(O5)O[Si](CC)(O4)O1)O2.CCC(C)[Si](C)(C)C
InChIInChI=1S/C23H52O14Si8.C10H20O2.C7H18Si.C6H8O3/c1-11-23(9,10)22(24)25-20-19-21-45-35-42(16-6)29-39(13-3)26-38(12-2)27-40(14-4,31-42)33-44(18-8,37-45)34-41(15-5,28-38)32-43(17-7,30-39)36-45;1-7-10(5,6)8(11)12-9(2,3)4;1-6-7(2)8(3,4)5;1-3-4(2)6(8)9-5(3)7/h11-21H2,1-10H3;7H2,1-6H3;7H,6H2,1-5H3;3-4H,1-2H3
InChIKeyIDSJNDPHWRBMBH-UHFFFAOYSA-N
MW1208.04 g/mol
LogP11.50
Rot. Bonds17

About butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate

butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate (PubChem CID 158669029) has the molecular formula C46H98O19Si9 and a molecular weight of 1208.04 g/mol. Its IUPAC name is butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate
PubChem CID158669029
Molecular FormulaC46H98O19Si9
Molecular Weight1208.04 g/mol
Exact Mass1206.46
IUPAC Namebutan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate
SMILESCC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OCCC[Si]12O[Si]3(CC)O[Si]4(CC)O[Si]5(CC)O[Si](CC)(O3)O[Si](CC)(O[Si](CC)(O5)O[Si](CC)(O4)O1)O2.CCC(C)[Si](C)(C)C
InChIInChI=1S/C23H52O14Si8.C10H20O2.C7H18Si.C6H8O3/c1-11-23(9,10)22(24)25-20-19-21-45-35-42(16-6)29-39(13-3)26-38(12-2)27-40(14-4,31-42)33-44(18-8,37-45)34-41(15-5,28-38)32-43(17-7,30-39)36-45;1-7-10(5,6)8(11)12-9(2,3)4;1-6-7(2)8(3,4)5;1-3-4(2)6(8)9-5(3)7/h11-21H2,1-10H3;7H2,1-6H3;7H,6H2,1-5H3;3-4H,1-2H3
InChIKeyIDSJNDPHWRBMBH-UHFFFAOYSA-N
XLogP11.50
TPSA206.73 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.04
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;2-methylbutyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 158424677
3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 58051936
butyl 2,2-dimethyl-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
CID 89316639
(4-methyl-4-trimethylsilylpentyl) 2,2-dimethylbutanoate
CID 22889670
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl 2,2-dimethylbutanoate;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 159873888
3-trimethylsilyloxysilylpropyl 2,2-dimethylbutanoate
CID 123433875
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
pentyl 2,2-dimethylbutanoate
CID 59940538
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium
CID 89417506

Frequently Asked Questions

What is the IUPAC name of butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate (CID 158669029) is butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate is CC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OCCC[Si]12O[Si]3(CC)O[Si]4(CC)O[Si]5(CC)O[Si](CC)(O3)O[Si](CC)(O[Si](CC)(O5)O[Si](CC)(O4)O1)O2.CCC(C)[Si](C)(C)C.
What is the InChIKey of butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate?
The InChIKey is IDSJNDPHWRBMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H52O14Si8.C10H20O2.C7H18Si.C6H8O3/c1-11-23(9,10)22(24)25-20-19-21-45-35-42(16-6)29-39(13-3)26-38(12-2)27-40(14-4,31-42)33-44(18-8,37-45)34-41(15-5,28-38)32-43(17-7,30-39)36-45;1-7-10(5,6)8(11)12-9(2,3)4;1-6-7(2)8(3,4)5;1-3-4(2)6(8)9-5(3)7/h11-21H2,1-10H3;7H2,1-6H3;7H,6H2,1-5H3;3-4H,1-2H3.
What are the key properties of butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate?
butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate has a molecular weight of 1208.04 g/mol, XLogP of 11.50, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl(trimethyl)silane;tert-butyl 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158669029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).