3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate

C14H33BrO14Si8 — CID 59168998

IUPAC3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCC[Si]12O[Si]3(C)O[Si]4(C)O[Si]5(C)O[Si](C)(O3)O[Si](C)(O[Si](C)(O5)O[Si](C)(O4)O1)O2
InChIInChI=1S/C14H33BrO14Si8/c1-14(2,15)13(16)17-11-10-12-37-27-34(7)21-31(4)18-30(3)19-32(5,23-34)25-36(9,29-37)26-33(6,20-30)24-35(8,22-31)28-37/h10-12H2,1-9H3
InChIKeyWLUIANZUHFXLAH-UHFFFAOYSA-N
MW730.00 g/mol
LogP2.28
Rot. Bonds5

About 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate

3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate (PubChem CID 59168998) has the molecular formula C14H33BrO14Si8 and a molecular weight of 730.00 g/mol. Its IUPAC name is 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate.

Molecular Properties

Compound Name3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate
PubChem CID59168998
Molecular FormulaC14H33BrO14Si8
Molecular Weight730.00 g/mol
Exact Mass727.92
IUPAC Name3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCC[Si]12O[Si]3(C)O[Si]4(C)O[Si]5(C)O[Si](C)(O3)O[Si](C)(O[Si](C)(O5)O[Si](C)(O4)O1)O2
InChIInChI=1S/C14H33BrO14Si8/c1-14(2,15)13(16)17-11-10-12-37-27-34(7)21-31(4)18-30(3)19-32(5,23-34)25-36(9,29-37)26-33(6,20-30)24-35(8,22-31)28-37/h10-12H2,1-9H3
InChIKeyWLUIANZUHFXLAH-UHFFFAOYSA-N
XLogP2.28
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.00
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate?
The IUPAC name of 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate (CID 59168998) is 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate.
What is the SMILES notation for 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate?
The canonical SMILES for 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCC[Si]12O[Si]3(C)O[Si]4(C)O[Si]5(C)O[Si](C)(O3)O[Si](C)(O[Si](C)(O5)O[Si](C)(O4)O1)O2.
What is the InChIKey of 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate?
The InChIKey is WLUIANZUHFXLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H33BrO14Si8/c1-14(2,15)13(16)17-11-10-12-37-27-34(7)21-31(4)18-30(3)19-32(5,23-34)25-36(9,29-37)26-33(6,20-30)24-35(8,22-31)28-37/h10-12H2,1-9H3.
What are the key properties of 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate?
3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate has a molecular weight of 730.00 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5,7,9,11,13,15-heptamethyl-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-bromo-2-methylpropanoate is sourced from PubChem (CID 59168998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).