[3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane

C32H55BrO2Si2 — CID 53495680

IUPAC[3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(CCCCBr)cc(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H55BrO2Si2/c1-23(2)27-18-17-24(3)20-28(27)30-25(16-14-15-19-33)21-26(34-36(10,11)31(4,5)6)22-29(30)35-37(12,13)32(7,8)9/h20-22,27-28H,1,14-19H2,2-13H3/t27-,28+/m0/s1
InChIKeyLJEPIKJQJFFRRH-WUFINQPMSA-N
MW607.87 g/mol
LogP11.19
Rot. Bonds10

About [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane

[3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane (PubChem CID 53495680) has the molecular formula C32H55BrO2Si2 and a molecular weight of 607.87 g/mol. Its IUPAC name is [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane
PubChem CID53495680
Molecular FormulaC32H55BrO2Si2
Molecular Weight607.87 g/mol
Exact Mass606.29
IUPAC Name[3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(CCCCBr)cc(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H55BrO2Si2/c1-23(2)27-18-17-24(3)20-28(27)30-25(16-14-15-19-33)21-26(34-36(10,11)31(4,5)6)22-29(30)35-37(12,13)32(7,8)9/h20-22,27-28H,1,14-19H2,2-13H3/t27-,28+/m0/s1
InChIKeyLJEPIKJQJFFRRH-WUFINQPMSA-N
XLogP11.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.87
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane (CID 53495680) is [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(CCCCBr)cc(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane?
The InChIKey is LJEPIKJQJFFRRH-WUFINQPMSA-N. The full InChI is InChI=1S/C32H55BrO2Si2/c1-23(2)27-18-17-24(3)20-28(27)30-25(16-14-15-19-33)21-26(34-36(10,11)31(4,5)6)22-29(30)35-37(12,13)32(7,8)9/h20-22,27-28H,1,14-19H2,2-13H3/t27-,28+/m0/s1.
What are the key properties of [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane?
[3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane has a molecular weight of 607.87 g/mol, XLogP of 11.19, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromobutyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 53495680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).